From owner-chemistry@ccl.net Thu May 5 04:06:00 2011 From: "may abdelghani may01dz%%yahoo.fr" To: CCL Subject: CCL: disynaptic basin, V (A, B) Message-Id: <-44545-110505040320-27092-EtCAPjz+f9WC7hfUeBdJ7w*server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-847705820-1304582589=:675" Date: Thu, 5 May 2011 09:03:09 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz_+_yahoo.fr] --0-847705820-1304582589=:675 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello, =0A=0AShould be for a disynaptic basin,=0AV (A, B) to be located in midway = place between the corresponding atoms??=0A=0AIf it is closer to one of the = tow=0Aatoms, what can be sad about the corresponding bond? =0A=0A may abdelghani=09Laboratoire de chimie des mat=E9riaux et des vivants: Acti= vit=E9, R=E9activit=E9 --0-847705820-1304582589=:675 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello,
=0A=0A

Should be for= a disynaptic basin,=0AV (A, B) to be located in midway place between the c= orresponding atoms??

=0A=0A

If it is closer to one of the tow=0Aatoms, what can be sad about the= corresponding bond?

=0A=0A
may abdelghani=09
Laboratoire de chimie des mat=E9riaux et des viv= ants: Activit=E9, R=E9activit=E9


<= /td>
--0-847705820-1304582589=:675-- From owner-chemistry@ccl.net Thu May 5 07:08:00 2011 From: "Inbal Tuvi-Arad inbaltu^-^openu.ac.il" To: CCL Subject: CCL: Second order saddle point Message-Id: <-44546-110505070335-25074-FZMx+Dlyw4Wie/JMqjjZWw:server.ccl.net> X-Original-From: "Inbal Tuvi-Arad" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 5 May 2011 14:03:22 +0300 MIME-Version: 1.0 Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il] Dear all, I would appreciate your advice on the following problem. I'm studying a certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I found an asymmetric transition state. When I force symmetry on the system, as expected for pericyclic reactions, I get a second order saddle point which is about 0.2 kcal/mol higher than the asymmetric transition state. The second imaginary frequency is at the order of 20 cm^-1. I repeated the calculations with very tight convergence criteria to verify the numerical accuracy and the numbers remain the same. I read in the literature that second order saddle points have no chemical significance. Is this still the case even with such small numbers of the energy difference and the imaginary frequency? Sincerely, Inbal From owner-chemistry@ccl.net Thu May 5 07:42:00 2011 From: "Arne Dieckmann adieckma,,googlemail.com" To: CCL Subject: CCL: Second order saddle point Message-Id: <-44547-110505072330-25046-rrEaF90sNQl/QqND2fmxUg+/-server.ccl.net> X-Original-From: "Arne Dieckmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: 5 May 2011 13:23:20 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: "Arne Dieckmann" [adieckma:googlemail.com] Dear Inbal, why exactly would you expect a symmetric TS? The geometry of the TS will depend on the substitution pattern of your precursors. If they are asymmetric your TS will also be asymmetric. Arne On May 5, 2011, at 1:03 PM, Inbal Tuvi-Arad inbaltu^-^openu.ac.il wrote: > > Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il] > Dear all, > I would appreciate your advice on the following problem. I'm studying a > certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I > found an asymmetric transition state. When I force symmetry on the > system, as expected for pericyclic reactions, I get a second order > saddle point which is about 0.2 kcal/mol higher than the asymmetric > transition state. The second imaginary frequency is at the order of 20 > cm^-1. I repeated the calculations with very tight convergence criteria > to verify the numerical accuracy and the numbers remain the same. I read > in the literature that second order saddle points have no chemical > significance. Is this still the case even with such small numbers of the > energy difference and the imaginary frequency? > > Sincerely, > Inbal> > From owner-chemistry@ccl.net Thu May 5 08:17:00 2011 From: "Dr. Bhargav Trivedi bhargavatrivedi===gmail.com" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44548-110505003845-17032-2t+iDqin8OgH0ZX0HMBKAQ]|[server.ccl.net> X-Original-From: "Dr. Bhargav Trivedi" Content-Type: multipart/alternative; boundary=90e6ba1eff2c34447d04a27ff2ee Date: Thu, 5 May 2011 10:08:34 +0530 MIME-Version: 1.0 Sent to CCL by: "Dr. Bhargav Trivedi" [bhargavatrivedi###gmail.com] --90e6ba1eff2c34447d04a27ff2ee Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Dr. Thomas, It was me who requested a reference book to start learning computational chemistry on CCL. A member suggested me =93Essentials of computational chemistry=94 by Christopher Cramer and send me a web link to its e version, which she found using Google search. Unfortunately, it was there without th= e permission, i. e., pirated copy. Since than from author himself to various honorable members of CCL have been using various terms like stealing, murdering, third world, evil etc. One of the members has a desire to bring third world country on line, while the other one feels he is deprived of Lamborghini because of third world piracy. I am really very sorry, but I feel that these persons should use their ability in preparing a manual of their hatred for third world, rather than computational chemistry. It may become a hot pick, and they may than afford a Ferrari. In fact CCL don=92t permit such discussion on its platform, should have had= an ended earlier. Regards: Bhargav. On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: steinbrt(-)rci.rutgers.edu > Hi all, > > On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote: > > Nice try but unresponsive. You can rationalize evil all you want, but = it > > is still evil. > > Is evil really the right word to use here? Copyright infringement is > certainly a problem for all authors, but as someone who is both producing > and using copyrighted works, the lack of some reasonable fair use policy > is something that bothers me a lot more. > > We all agree that publishers need to make a profit, but the 'leave it to > the lawyers/MBAs' approach is certainly not the best way to ensure > people's access to academic and educational knowledge. > > Also: Making a copy of a file you own is *not* theft. It can be (and > increasingly is these days) against the law, but don't buy the MPAA > propaganda of copy=3Dmurder. > > Dr. Thomas Steinbrecher > formerly at the > BioMaps Institute > Rutgers University > 610 Taylor Rd. > Piscataway, NJ 08854 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Dr. Bhargav Trivedi, Associate Professor Of Chemistry, J & J College Of Science, Nadiad, Gujarat. India. Phone: +919825654872 --90e6ba1eff2c34447d04a27ff2ee Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable

Dear Dr. Thomas,

It was me who requested a reference book to start le= arning computational chemistry on CCL. A member suggested me =93Essentials of computational chemistry=94 by Christopher Cramer and send me a web link to = its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., pirated copy. Since than from author himself= to various honorable members of CCL have been using various terms like stealin= g, murdering, third world, evil etc. One of the members has a desire to bring third world country on line, while the other one feels he is deprived of Lamborghini because of third world piracy. I am really very sorry, but I fe= el that these persons should use their ability in preparing a manual of their = hatred for third world, rather than computational chemistry. It may become a hot p= ick, and they may than afford a Ferrari.

In fact CCL don=92t permit such discussion on its pl= atform, should have had an ended earlier.

Regards:

Bhargav.



On Wed, May 4, 2011 at 1:23 PM, steinbrt= ,,rci.rutgers.edu = <owner-chemistry**ccl.net&= gt; wrote:

Sent to CCL by: steinbrt(-)rci.rutgers.edu
Hi all,

On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote:
> Nice try but unresponsive. =A0You can rationalize evil all you want, b= ut it
> is still evil.

Is evil really the right word to use here? Copyright infringement is<= br> certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more.

We all agree that publishers need to make a profit, but the 'leave it t= o
the lawyers/MBAs' approach is certainly not the best way to ensure
people's access to academic and educational knowledge.

Also: Making a copy of a file you own is *not* theft. It can be (and
increasingly is these days) against the law, but don't buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



--
Dr. Bhargav= Trivedi,
Associate Professor Of Chemistry,
J & J College Of Scie= nce,
Nadiad, Gujarat.
India.
Phone: +919825654872

--90e6ba1eff2c34447d04a27ff2ee-- From owner-chemistry@ccl.net Thu May 5 08:53:00 2011 From: "Bhaskarjyoti Borah bhaskargreen[a]gmail.com" To: CCL Subject: CCL: zeolite structure Message-Id: <-44549-110505072551-1058-5HjUUX6IRi4wHkXUoGDhmg[#]server.ccl.net> X-Original-From: "Bhaskarjyoti Borah" Date: Thu, 5 May 2011 07:25:48 -0400 Sent to CCL by: "Bhaskarjyoti Borah" [bhaskargreen()gmail.com] Hi CCL subscribers, Can anybody share a pdb or a xyz file of Na-ZSM-5 and H-ZSM-5 for one unit cell? Thanks in advance. Bhaskar bhaskargreen,,gmail.com From owner-chemistry@ccl.net Thu May 5 09:28:00 2011 From: "Frank von Horsten frank.von-horsten[a]atotech.com" To: CCL Subject: CCL: molecular modelling software Message-Id: <-44550-110505045658-7254-9Ep1ymlGYRPMV5enu3A23Q-.-server.ccl.net> X-Original-From: "Frank von Horsten" Date: Thu, 5 May 2011 04:56:55 -0400 Sent to CCL by: "Frank von Horsten" [frank.von-horsten++atotech.com] Dear all, We are interested in an integrated molecular modelling program suit for commercial use, which could be used in areas such as adhesion promotion, organic electronics and corrosion protection. Currently, we are looking into Accelrys (Materials Studio), Materials Design, Scienomics and CULGI. Does anyone have any experience with one (or more) of these programs? We would be interested in advantages and disadvantages regarding the above mentioned topics. Do you have any rough idea about the pricing for commercial purposes of these programs? Also, suggestions of other alternatives would be highly appreciated. Thanks in advance, Frank von Horsten From owner-chemistry@ccl.net Thu May 5 10:03:00 2011 From: "=?ISO-8859-1?Q?Xevi_Biarn=E9s?= xevibiarnes|,|gmail.com" To: CCL Subject: CCL: CPMD 2011 conference, Barcelona Sept 5-9 Message-Id: <-44551-110505052719-4592-28jAhrJ5nLTlKcgrUUhRcQ],[server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Xevi_Biarn=E9s?= Content-Type: multipart/alternative; boundary=0016e6d99c085b0c2204a283fa50 Date: Thu, 5 May 2011 11:27:11 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Xevi_Biarn=E9s?= [xevibiarnes~~gmail.com] --0016e6d99c085b0c2204a283fa50 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear colleague, We kindly invite you to participate in the conference "CPMD2011: Extending the limits of ab initio molecular dynamics for materials science and biophysics", which will take place between September 5th and 9th, 2011, in Barcelona, Spain (http://www.pcb.ub.es/cpmd2011). This is the fifth event in the series of conferences that were started in 1999 (Schloss Rindberg, Germany) and successfully continued in 2001 (Schloss Rindberg,Germany), 2003 (Ascona, Switzerland), 2005 (Ascona, Switzerland) and 2008 (Trieste, Italy). This time the meeting will take place at the Parc Cient=EDfic de Barcelona (Barcelona, Spain). The PCB is located in the campus of the University of Barcelona, next to the Bar=E7a stadium. The conference is directed to scientists working in the area of ab initio molecular dynamics (Car-Parrinello method, Born-Oppenheimer MD, and related techniques) as well as those interested in applying AIMD in their projects. It aims to be a platform for discussion of the latest progress in theory and applications of ab initio MD, as well as defining the dominant trends in the field for the next years. In addition to eight plenary talks, the conference program will include about 50 invited talks, as well as poster presentations. The deadline for the early registration is May 31th, 2011 and the number of participants is limited. List of plenary speakers (confirmed): Giulia Galli (University of California, Davis, USA ) Ursula R=F6thlisberger (Ecole Federale Polytechnique de Lausanne, Switzerland) Michael L. Klein (Temple University, USA) Erio Tosatti (SISSA, Italy) Marco Bernasconi (University of Milano, Italy) Juerg Hutter (University of Zurich, Switzerland) Alessandro Curioni (IBM Research, Zurich, Switzerland) Annabella Selloni (Princeton University, USA) The complete list of invited speakers and further information is available on the conference web site: http://www.pcb.ub.es/cpmd2011 We would be grateful if you distribute this invitation among other colleagues that are interested in the conference. With best regards, Michele Parrinello (ETH Zurich, Switzerland) Roberto Car (Princeton University, USA) Paolo Carloni (German research School, Germany) Carme Rovira (ICREA - Barcelona Science Park, Spain) ...........................................................................= . CPMD2011: Extending the limits of ab initio molecular dynamics for materials science and biophysics 05-09.09.2011, Barcelona, Spain web site: http://www.pcb.ub.es/cpmd2011 e-mail: cpmd2011],[gmail.com ---------------------------------------------------------------------------= ---------------------- --0016e6d99c085b0c2204a283fa50 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear colleague,

We kindly invite you to participate in the conference "CPMD2011:
Extending the limits of ab initio molecular dynamics for materials
science and biophysics", which will take place between September 5th a= nd
9th, 2011, in Barcelona, Spain (http://www.pcb.ub.es/cpmd2011).

This is the fifth event in the series of conferences that were started
in 1999 (Schloss Rindberg, Germany) and successfully continued in 2001
(Schloss Rindberg,Germany), 2003 (Ascona, Switzerland), 2005 (Ascona,
Switzerland) and 2008 (Trieste, Italy). This time the meeting will take
place at the Parc Cient=EDfic de Barcelona (Barcelona, Spain). The PCB is located in the campus of the University of Barcelona, next to the Bar=E7a stadium.

The conference is directed to scientists working in the area of ab
initio molecular dynamics (Car-Parrinello method, Born-Oppenheimer MD,
and related techniques) as well as those interested in applying AIMD in
their projects. It aims to be a platform for discussion of the latest
progress in theory and applications of ab initio MD, as well as defining the dominant trends in the field for the next years. In addition to
eight plenary talks, the conference program will include about 50
invited talks, as well as poster presentations. The deadline for the
early registration is May 31th, 2011 and the number of participants is
limited.

List of plenary speakers (confirmed):

Giulia Galli (University of California, Davis, USA )
Ursula R=F6thlisberger (Ecole Federale Polytechnique de Lausanne,
Switzerland)
Michael L. Klein (Temple University, USA)
Erio Tosatti =A0(SISSA, Italy)
Marco Bernasconi (University of Milano, Italy)
Juerg Hutter (University of Zurich, Switzerland)
Alessandro Curioni (IBM Research, Zurich, Switzerland)
Annabella Selloni (Princeton University, USA)

The complete list of invited speakers and further information is
available on the conference web site: http://www.pcb.ub.es/cpmd2011

We would be grateful if you distribute this invitation among other
colleagues that are interested in the conference.

With best regards,

Michele Parrinello (ETH Zurich, Switzerland)
Roberto Car (Princeton University, USA)
Paolo Carloni (German research School, Germany)
Carme Rovira (ICREA - Barcelona Science Park, Spain)


...........................................................................= .

CPMD2011: Extending the limits of ab initio molecular dynamics for
materials science and biophysics
05-09.09.2011, Barcelona, Spain
web site: http:= //www.pcb.ub.es/cpmd2011
e-mail: cpmd2011],[gm= ail.com
---------------------------------------------------------------------------= ----------------------





--0016e6d99c085b0c2204a283fa50-- From owner-chemistry@ccl.net Thu May 5 10:37:00 2011 From: "Pedro Silva pedros]^[ufp.edu.pt" To: CCL Subject: CCL: Second order saddle point Message-Id: <-44552-110505085423-14753-ix6KYsfe/XlYGoO336yo6A[A]server.ccl.net> X-Original-From: Pedro Silva Content-Type: multipart/alternative; boundary=0015174760f29f555d04a286de2a Date: Thu, 5 May 2011 13:54:11 +0100 MIME-Version: 1.0 Sent to CCL by: Pedro Silva [pedros:+:ufp.edu.pt] --0015174760f29f555d04a286de2a Content-Type: text/plain; charset=ISO-8859-1 In DFT it is common to have a few small (<100 cm-1) imaginary frequencies due to (e.g. ) truncation errors, integration grid, and so on. They can be safely disregarded. Pedro S. On Thu, May 5, 2011 at 12:03 PM, Inbal Tuvi-Arad inbaltu^-^openu.ac.il < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il] > Dear all, > I would appreciate your advice on the following problem. I'm studying a > certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I > found an asymmetric transition state. When I force symmetry on the > system, as expected for pericyclic reactions, I get a second order > saddle point which is about 0.2 kcal/mol higher than the asymmetric > transition state. The second imaginary frequency is at the order of 20 > cm^-1. I repeated the calculations with very tight convergence criteria > to verify the numerical accuracy and the numbers remain the same. I read > in the literature that second order saddle points have no chemical > significance. Is this still the case even with such small numbers of the > energy difference and the imaginary frequency? > > Sincerely, > Inbal> > > -- Pedro J. Silva Associate Professor Universidade Fernando Pessoa Porto - Portugal http://www2.ufp.pt/~pedros/science/science.htm --0015174760f29f555d04a286de2a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable In DFT it is common to have a few small (<100 cm-1) imaginary frequencie= s due to (e.g. ) truncation errors, integration grid, and so on. They can b= e safely disregarded.

Pedro S.

On= Thu, May 5, 2011 at 12:03 PM, Inbal Tuvi-Arad inbaltu^-^openu.ac.il <owner-chemistry++ccl.net> wrote:

Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il]
Dear all,
=A0I would appreciate your advice on the following problem. I'm studyin= g a
certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I
found an asymmetric transition state. When I force symmetry on the
system, as expected for pericyclic reactions, I get a second order
saddle point which is about 0.2 kcal/mol higher than the asymmetric
transition state. The second imaginary frequency is at the order of 20
cm^-1. I repeated the calculations with very tight convergence criteria
to verify the numerical accuracy and the numbers remain the same. I read in the literature that second order saddle points have no chemical
significance. Is this still the case even with such small numbers of the energy difference and the imaginary frequency?

Sincerely,
Inbal



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY++ccl.n= et or use:
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--
Pedro J. Silva
Assoc= iate Professor
Universidade Fernando Pessoa
Porto - Portugal
h= ttp://www2.ufp.pt/~pedros/science/science.htm
--0015174760f29f555d04a286de2a-- From owner-chemistry@ccl.net Thu May 5 11:12:01 2011 From: "Pudzianowski, Andrew andrew.pudzianowski#,#bms.com" To: CCL Subject: CCL:G: Second order saddle point Message-Id: <-44553-110505104725-6102-aGysaQOCyA0HDksXHJj4Xw- -server.ccl.net> X-Original-From: "Pudzianowski, Andrew" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 5 May 2011 10:47:08 -0400 MIME-Version: 1.0 Sent to CCL by: "Pudzianowski, Andrew" [andrew.pudzianowski|a|bms.com] Hello, Inbal. I have two suggestions. The first is relevant to the additional precision you probably need, and that is to increase the numerical grid density in your DFT calculation. I recall there used to be a keyword "integral(grid=ultrafine)" if that's the correct syntax in Gaussian, and I'm assuming you're using some recent version of Gaussian. The other is just a general recommendation that you use diffuse functions in your basis set - 6-31+G(d,p) would be a simple improvement. This will be more reliable for intermolecular interactions because the diffuse functions extend density farther out from atomic centers than do the standard orbital functions, which were originally calibrated to reproduce intramolecular properties such as bond lengths, bond angles, dipole moments, and so on. At least that's my take on augmented basis sets. Good luck.... Andrew Pudzianowski Computer-Assisted Drug Design Bristol-Myers Squibb R & D Princeton NJ 08543-4000 >-----Original Message----- >From: owner-chemistry+pudziana==bms.com__ccl.net [mailto:owner- >chemistry+pudziana==bms.com__ccl.net] On Behalf Of Inbal Tuvi-Arad >inbaltu^-^openu.ac.il >Sent: Thursday, May 05, 2011 7:03 AM >To: Pudzianowski, Andrew >Subject: CCL: Second order saddle point > > >Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il] >Dear all, > I would appreciate your advice on the following problem. I'm studying a >certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I >found an asymmetric transition state. When I force symmetry on the >system, as expected for pericyclic reactions, I get a second order >saddle point which is about 0.2 kcal/mol higher than the asymmetric >transition state. The second imaginary frequency is at the order of 20 >cm^-1. I repeated the calculations with very tight convergence criteria >to verify the numerical accuracy and the numbers remain the same. I read >in the literature that second order saddle points have no chemical >significance. Is this still the case even with such small numbers of the >energy difference and the imaginary frequency? > >Sincerely, >Inbal> This message (including any attachments) may contain confidential, proprietary, privileged and/or private information. The information is intended to be for the use of the individual or entity designated above. If you are not the intended recipient of this message, please notify the sender immediately, and delete the message and any attachments. Any disclosure, reproduction, distribution or other use of this message or any attachments by an individual or entity other than the intended recipient is prohibited. From owner-chemistry@ccl.net Thu May 5 11:48:01 2011 From: "bertho . univ-montp2.fr" To: CCL Subject: CCL: zeolite structure Message-Id: <-44554-110505102747-417-brFwDM2sEJoBrV+3VzjTiA:_:server.ccl.net> X-Original-From: bertho(a)univ-montp2.fr Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 05 May 2011 16:27:36 +0200 MIME-Version: 1.0 Sent to CCL by: bertho(a)univ-montp2.fr Dear Bhaskar Yes, I can give it to you. Send me an email. Best regards Dorothée Berthomieu Senior Scientist CRNS ICGM MACS UMR5253 ENSCM 8 rue de l'Ecole Normale 34293 MONTPELLIER Cedex FRANCE "Bhaskarjyoti Borah bhaskargreen[a]gmail.com" a écrit : > > Sent to CCL by: "Bhaskarjyoti Borah" [bhaskargreen()gmail.com] > Hi CCL subscribers, > > Can anybody share a pdb or a xyz file of Na-ZSM-5 and H-ZSM-5 for > one unit cell? Thanks in advance. > > Bhaskar > bhaskargreen*o*gmail.com> > > From owner-chemistry@ccl.net Thu May 5 12:23:01 2011 From: "Avik Sanyal avik.sanyal:-:aci.uni-heidelberg.de" To: CCL Subject: CCL:G: Printing out Coulomb integrals in Gaussian output Message-Id: <-44555-110505115703-3765-U5wW8XM+kg1oyiI5FXOQwg- -server.ccl.net> X-Original-From: "Avik Sanyal" Date: Thu, 5 May 2011 11:57:01 -0400 Sent to CCL by: "Avik Sanyal" [avik.sanyal[A]aci.uni-heidelberg.de] Hello all, Is it possible to print out two-centre integrals (like the Coulomb integral) in Gaussian output? If not, is there any program that can calculate and print out such integrals? Thanks in advance. Avik Sanyal avik.sanyal.- -.aci.uni-heidelberg.de From owner-chemistry@ccl.net Thu May 5 13:12:00 2011 From: "karthikeyan m.karthikeyan^^ncl.res.in" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44556-110505112038-18750-A4LF5KN6L1W1waExyfCpww[#]server.ccl.net> X-Original-From: karthikeyan Content-Type: multipart/alternative; boundary="------------070107040501030200050007" Date: Thu, 5 May 2011 20:49:50 +0530 MIME-Version: 1.0 Sent to CCL by: karthikeyan [m.karthikeyan/./ncl.res.in] --------------070107040501030200050007 Content-Type: text/plain; charset="Windows-1252"; format=flowed Content-Transfer-Encoding: quoted-printable I am bit upset with the series of discussion on 'To begin with computationa= l chemistry' To avoid piracy and outdated books, can we 'crowd source' a Wikibook or clo= udbook on "computational chemistry"? I am an organic chemist by education and working with chemical information = for the past 15 years. I really need to know the computational chemistry to define the 'chemical r= eaction space' I try here and there, read here and there, use softwares to extent for exam= ple MOPAC, GW03, MOE, Hyperchem, Schordinger, Accelrys etc., I think it is high time to build a 'dynamic boo= k' because no book is complete and could support the 'best of every available tools' t= o solve chemical/molecular problems. Cloud books with detailed explanation with case studies as 'blogs' would really help not only 'third world countries' = and even the 'developed countries'. Just some thoughts please write your comments di= rectly to me if any. M.Karthikeyan http://moltable.ncl.res.in/ On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.com= wrote: Dear Dr. Thomas, It was me who requested a reference book to start learning computational ch= emistry on CCL. A member suggested me =93Essentials of computational chemis= try=94 by Christopher Cramer and send me a web link to its e version, which= she found using Google search. Unfortunately, it was there without the per= mission, i. e., pirated copy. Since than from author himself to various hon= orable members of CCL have been using various terms like stealing, murderin= g, third world, evil etc. One of the members has a desire to bring third wo= rld country on line, while the other one feels he is deprived of Lamborghin= i because of third world piracy. I am really very sorry, but I feel that th= ese persons should use their ability in preparing a manual of their hatred = for third world, rather than computational chemistry. It may become a hot p= ick, and they may than afford a Ferrari. In fact CCL don=92t permit such discussion on its platform, should have had= an ended earlier. Regards: Bhargav. On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu > wrot= e: Sent to CCL by: steinbrt(-)rci.rutgers.edu Hi all, On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote: > Nice try but unresponsive. You can rationalize evil all you want, but it > is still evil. Is evil really the right word to use here? Copyright infringement is certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more. We all agree that publishers need to make a profit, but the 'leave it to the lawyers/MBAs' approach is certainly not the best way to ensure people's access to academic and educational knowledge. Also: Making a copy of a file you own is *not* theft. It can be (and increasingly is these days) against the law, but don't buy the MPAA propaganda of copy=3Dmurder. Dr. Thomas Steinbrecher formerly at the BioMaps Institute Rutgers University 610 Taylor Rd. Piscataway, NJ 08854 -=3D This is automatically added to each message by the mailing script =3D- E-mail to subscribers: CHEMISTRY/a\ccl.net or= use:E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Dr. Bhargav Trivedi, Associate Professor Of Chemistry, J & J College Of Science, Nadiad, Gujarat. India. Phone: +919825654872 ________________________________ Disclaimer: This message and the information contained herein is proprietary and confid= ential and subject to the policy statement of the National Chemical Laborat= ory, Pune, India. You may review the policy at http://www.ncl-india.org/com= mon/webmailDisclaimer.htm --------------070107040501030200050007 Content-Type: text/html; charset="windows-1252" Content-Transfer-Encoding: quoted-printable I am bit upset with the series of discussion on 'To begin with computationa= l chemistry'
To avoid piracy and outdated books, can we 'crowd source' a Wikibook or clo= udbook on "computational chemistry"?
I am an organic chemist by education and working with chemical information = for the past 15 years.
I really need to know the computational chemistry to define the 'chemical r= eaction space'
I try here and there, read here and there, use softwares to extent for exam= ple MOPAC, GW03, MOE, Hyperchem,
Schordinger, Accelrys etc., I think it is high time to build a 'dynamic boo= k' because
no book is complete and could support the 'best of every available tools' t= o solve
chemical/molecular problems. Cloud books with detailed explanation  wi= th
case studies as 'blogs' would really help not only 'third world countries' = and even
the 'developed countries'. Just some thoughts please write your comments di= rectly to me if any.
M.Karthikeyan
htt= p://moltable.ncl.res.in/



On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.com= wrote:

Dear Dr. Thomas,

It was me who requested a reference book to start le= arning computational chemistry on CCL. A member suggested me =93Essentials = of computational chemistry=94 by Christopher Cramer and send me a web link = to its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., = pirated copy. Since than from author himself to various honorable members o= f CCL have been using various terms like stealing, murdering, third world, = evil etc. One of the members has a desire to bring third world country on line, while the other one feels h= e is deprived of Lamborghini because of third world piracy. I am really ver= y sorry, but I feel that these persons should use their ability in preparin= g a manual of their hatred for third world, rather than computational chemistry. It may become a hot pick, and = they may than afford a Ferrari.

In fact CCL don=92t permit such discussion on its pl= atform, should have had an ended earlier.

Regards:

Bhargav.



On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: steinbrt(-)rci.rutgers.edu
Hi all,

On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.co= m wrote:
> Nice try but unresponsive.  You can rationalize evil all you want= , but it
> is still evil.

Is evil really the right word to use here? Copyright infringement is
certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more.

We all agree that publishers need to make a profit, but the 'leave it to the lawyers/MBAs' approach is certainly not the best way to ensure
people's access to academic and educational knowledge.

Also: Making a copy of a file you own is *not* theft. It can be (and
increasingly is these days) against the law, but don't buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



--
Dr. Bhargav Trivedi,
Associate Professor Of Chemistry,
J & J College Of Science,
Nadiad, Gujarat.
India.
Phone: +919825654872



Disclaimer:

This message and the information contained herein is proprietary and confid= ential and subject to the policy statement of the National Chemical Laborat= ory, Pune, India. You may review the policy at http://www.ncl-india.org/com= mon/webmailDisclaimer.htm
 --------------070107040501030200050007-- From owner-chemistry@ccl.net Thu May 5 14:21:00 2011 From: "Sathya Perumal sathya/a\theochem.kth.se" To: CCL Subject: CCL:G: Printing out Coulomb integrals in Gaussian output Message-Id: <-44557-110505141928-30661-O2AbIsL4llDsU18CaH+hRA]_[server.ccl.net> X-Original-From: Sathya Perumal Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 5 May 2011 23:48:56 +0530 MIME-Version: 1.0 Sent to CCL by: Sathya Perumal [sathya%a%theochem.kth.se] Use iop(3/33) options in G0x, refer manual for more detail. Most of the quantum chemistry programs do print out the integrals unless you make an explicit request. Sathya -- KTH, Stockholm On 5 May 2011 21:27, Avik Sanyal avik.sanyal:-:aci.uni-heidelberg.de wrote: > > Sent to CCL by: "Avik  Sanyal" [avik.sanyal[A]aci.uni-heidelberg.de] > Hello all, > > Is it possible to print out two-centre integrals (like the Coulomb integral) in Gaussian output? If not, is there any program that can calculate and print out such integrals? > > Thanks in advance. > > Avik Sanyal > avik.sanyal()aci.uni-heidelberg.de>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Thu May 5 15:16:00 2011 From: "Jim Kress ccl_nospam-,-kressworks.com" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44558-110505145552-16831-g8iCIXxTg7Rsgm+9z/6hTg:+:server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_007F_01CC0B34.7D692730" Date: Thu, 5 May 2011 14:55:35 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam#,#kressworks.com] This is a multi-part message in MIME format. ------=_NextPart_000_007F_01CC0B34.7D692730 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit http://computationalchemistry.wikia.com/wiki/Computational_Chemistry_Wiki > From: owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net] On Behalf Of karthikeyan m.karthikeyan^^ncl.res.in Sent: Thursday, May 05, 2011 11:20 AM To: Kress, Jim Subject: CCL: To begin with computational chemistry I am bit upset with the series of discussion on 'To begin with computational chemistry' To avoid piracy and outdated books, can we 'crowd source' a Wikibook or cloudbook on "computational chemistry"? I am an organic chemist by education and working with chemical information for the past 15 years. I really need to know the computational chemistry to define the 'chemical reaction space' I try here and there, read here and there, use softwares to extent for example MOPAC, GW03, MOE, Hyperchem, Schordinger, Accelrys etc., I think it is high time to build a 'dynamic book' because no book is complete and could support the 'best of every available tools' to solve chemical/molecular problems. Cloud books with detailed explanation with case studies as 'blogs' would really help not only 'third world countries' and even the 'developed countries'. Just some thoughts please write your comments directly to me if any. M.Karthikeyan http://moltable.ncl.res.in/ On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi===gmail.com wrote: Dear Dr. Thomas, It was me who requested a reference book to start learning computational chemistry on CCL. A member suggested me "Essentials of computational chemistry" by Christopher Cramer and send me a web link to its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., pirated copy. Since than from author himself to various honorable members of CCL have been using various terms like stealing, murdering, third world, evil etc. One of the members has a desire to bring third world country on line, while the other one feels he is deprived of Lamborghini because of third world piracy. I am really very sorry, but I feel that these persons should use their ability in preparing a manual of their hatred for third world, rather than computational chemistry. It may become a hot pick, and they may than afford a Ferrari. In fact CCL don't permit such discussion on its platform, should have had an ended earlier. Regards: Bhargav. On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu > wrote: Sent to CCL by: steinbrt(-)rci.rutgers.edu Hi all, On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote: > Nice try but unresponsive. You can rationalize evil all you want, but it > is still evil. Is evil really the right word to use here? Copyright infringement is certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more. We all agree that publishers need to make a profit, but the 'leave it to the lawyers/MBAs' approach is certainly not the best way to ensure people's access to academic and educational knowledge. Also: Making a copy of a file you own is *not* theft. It can be (and increasingly is these days) against the law, but don't buy the MPAA propaganda of copy=murder. Dr. Thomas Steinbrecher formerly at the BioMaps Institute Rutgers University 610 Taylor Rd. Piscataway, NJ 08854E-mail to subscribers: CHEMISTRY/a\ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Dr. Bhargav Trivedi, Associate Professor Of Chemistry, J & J College Of Science, Nadiad, Gujarat. India. Phone: +919825654872 _____ Disclaimer: This message and the information contained herein is proprietary and confidential and subject to the policy statement of the National Chemical Laboratory, Pune, India. You may review the policy at http://www.ncl-india.org/common/webmailDisclaimer.htm ------=_NextPart_000_007F_01CC0B34.7D692730 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

http://computationalchemistry.wikia.com/wiki/Computational_Chem= istry_Wiki

 

 

From: owner-chemistry+ccl_nospam=3D=3Dkressworks.com-$-ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com-$-ccl.net] On = Behalf Of karthikeyan m.karthikeyan^^ncl.res.in
Sent: = Thursday, May 05, 2011 11:20 AM
To: Kress, Jim =
Subject: CCL: To begin with computational = chemistry

 

I am bit = upset with the series of discussion on 'To begin with computational = chemistry'
To avoid piracy and outdated books, can we 'crowd source' = a Wikibook or cloudbook on "computational chemistry"?
I am = an organic chemist by education and working with chemical information = for the past 15 years.
I really need to know the computational = chemistry to define the 'chemical reaction space'
I try here and = there, read here and there, use softwares to extent for example MOPAC, = GW03, MOE, Hyperchem,
Schordinger, Accelrys etc., I think it is high = time to build a 'dynamic book' because
no book is complete and could = support the 'best of every available tools' to = solve
chemical/molecular problems. Cloud books with detailed = explanation  with
case studies as 'blogs' would really help not = only 'third world countries' and even
the 'developed countries'. Just = some thoughts please write your comments directly to me if = any.
M.Karthikeyan
http://moltable.ncl.res.in/
<= br>

On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi = bhargavatrivedi=3D=3D=3Dgmail.com wrote:

Dear Dr. = Thomas,

It was me = who requested a reference book to start learning computational chemistry = on CCL. A member suggested me “Essentials of computational = chemistry” by Christopher Cramer and send me a web link to its e = version, which she found using Google search. Unfortunately, it was = there without the permission, i. e., pirated copy. Since than from = author himself to various honorable members of CCL have been using = various terms like stealing, murdering, third world, evil etc. One of = the members has a desire to bring third world country on line, while the = other one feels he is deprived of Lamborghini because of third world = piracy. I am really very sorry, but I feel that these persons should use = their ability in preparing a manual of their hatred for third world, = rather than computational chemistry. It may become a hot pick, and they = may than afford a Ferrari.

In fact CCL = don’t permit such discussion on its platform, should have had an = ended earlier.

Regards:

Bhargav.

 

On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu <owner-chemistry/a\ccl.net= > wrote:


Sent to CCL by: = steinbrt(-)rci.rutgers.edu
Hi all,


On Tue, May 3, 2011 = 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote:
> Nice try but = unresponsive.  You can rationalize evil all you want, but = it
> is still evil.

Is = evil really the right word to use here? Copyright infringement = is
certainly a problem for all authors, but as someone who is both = producing
and using copyrighted works, the lack of some reasonable = fair use policy
is something that bothers me a lot more.

We = all agree that publishers need to make a profit, but the 'leave it = to
the lawyers/MBAs' approach is certainly not the best way to = ensure
people's access to academic and educational = knowledge.

Also: Making a copy of a file you own is *not* theft. = It can be (and
increasingly is these days) against the law, but don't = buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas = Steinbrecher
formerly at the
BioMaps Institute
Rutgers = University
610 Taylor Rd.
Piscataway, NJ = 08854




-=3D This = is automatically added to each message by the mailing script = =3D-



E-mail to subscribers: CHEMISTRY/a\ccl.net or = use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=
E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net= or use
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--
Dr. = Bhargav Trivedi,
Associate Professor Of Chemistry,
J & J = College Of Science,
Nadiad, Gujarat.
India.
Phone: = +919825654872

 

= Disclaimer:

This message and the information contained herein is = proprietary and confidential and subject to the policy statement of the = National Chemical Laboratory, Pune, India. You may review the policy at = http://www.ncl-india.org/common/webmailDisclaimer.htm

------=_NextPart_000_007F_01CC0B34.7D692730-- From owner-chemistry@ccl.net Thu May 5 15:51:00 2011 From: "jaleel uc jaleel.uc*|*gmail.com" To: CCL Subject: CCL: " open book in computational chemistry" Message-Id: <-44559-110505142417-1753-smXrMjw04ds741Ap2/9UAw]![server.ccl.net> X-Original-From: jaleel uc Content-Type: multipart/alternative; boundary=0015175cd05c82a2d404a28b7a76 Date: Thu, 5 May 2011 23:54:06 +0530 MIME-Version: 1.0 Sent to CCL by: jaleel uc [jaleel.uc.:.gmail.com] --0015175cd05c82a2d404a28b7a76 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Dear Dr karthikeyan We can divert current discussion to a different topic = " open book in computational chemistry" Suggestion to start a cloud book in weki is a good idea.devoleping ope= n book culture/ open practices in science is the only solution for the current discussion . If any scientist ready to take such an initiative we can definitely support them . jaleel mcc calicut hu, May 5, 2011 at 8:49 PM, karthikeyan m.karthikeyan^^ncl.res.in < owner-chemistry::ccl.net> wrote: > I am bit upset with the series of discussion on 'To begin with > computational chemistry' > To avoid piracy and outdated books, can we 'crowd source' a Wikibook or > cloudbook on "computational chemistry"? > I am an organic chemist by education and working with chemical informatio= n > for the past 15 years. > I really need to know the computational chemistry to define the 'chemical > reaction space' > I try here and there, read here and there, use softwares to extent for > example MOPAC, GW03, MOE, Hyperchem, > Schordinger, Accelrys etc., I think it is high time to build a 'dynamic > book' because > no book is complete and could support the 'best of every available tools' > to solve > chemical/molecular problems. Cloud books with detailed explanation with > case studies as 'blogs' would really help not only 'third world countries= ' > and even > the 'developed countries'. Just some thoughts please write your comments > directly to me if any. > M.Karthikeyan > http://moltable.ncl.res.in/ > > > > On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.c= omwrote: > > Dear Dr. Thomas, > > It was me who requested a reference book to start learning computational > chemistry on CCL. A member suggested me =93Essentials of computational > chemistry=94 by Christopher Cramer and send me a web link to its e versio= n, > which she found using Google search. Unfortunately, it was there without = the > permission, i. e., pirated copy. Since than from author himself to variou= s > honorable members of CCL have been using various terms like stealing, > murdering, third world, evil etc. One of the members has a desire to brin= g > third world country on line, while the other one feels he is deprived of > Lamborghini because of third world piracy. I am really very sorry, but I > feel that these persons should use their ability in preparing a manual of > their hatred for third world, rather than computational chemistry. It may > become a hot pick, and they may than afford a Ferrari. > > In fact CCL don=92t permit such discussion on its platform, should have h= ad > an ended earlier. > > Regards: > > Bhargav. > > > On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu < > owner-chemistry/a\ccl.net> wrote: > >> >> Sent to CCL by: steinbrt(-)rci.rutgers.edu >> Hi all, >> >> On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote= : >> > Nice try but unresponsive. You can rationalize evil all you want, but >> it >> > is still evil. >> >> Is evil really the right word to use here? Copyright infringement is >> certainly a problem for all authors, but as someone who is both producin= g >> and using copyrighted works, the lack of some reasonable fair use policy >> is something that bothers me a lot more. >> >> We all agree that publishers need to make a profit, but the 'leave it to >> the lawyers/MBAs' approach is certainly not the best way to ensure >> people's access to academic and educational knowledge. >> >> Also: Making a copy of a file you own is *not* theft. It can be (and >> increasingly is these days) against the law, but don't buy the MPAA >> propaganda of copy=3Dmurder. >> >> Dr. Thomas Steinbrecher >> formerly at the >> BioMaps Institute >> Rutgers University >> 610 Taylor Rd. >> Piscataway, NJ 08854 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> >> >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> >> >> > > > -- > Dr. Bhargav Trivedi, > Associate Professor Of Chemistry, > J & J College Of Science, > Nadiad, Gujarat. > India. > Phone: +919825654872 > > > > ------------------------------ > Disclaimer: > > This message and the information contained herein is proprietary and > confidential and subject to the policy statement of the National Chemical > Laboratory, Pune, India. You may review the policy at > http://www.ncl-india.org/common/webmailDisclaimer.htm > --=20 Dr UCA JALEEL Asst Professor in cheminformatics UGC AIDED Centre for cheminformatics MCC calicut phone --0015175cd05c82a2d404a28b7a76 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
=A0=A0 Dear Dr=A0 karthikeyan
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 We can divert current discussion=A0 to a different topic " open bo= ok=A0 in computational chemistry"

=A0=A0=A0 Suggestion to start= a cloud=A0 book in weki is a good idea.devoleping open book culture/ open = practices in science=A0=A0 is the only=A0 solution for the current discussi= on . If any scientist ready to take=A0 such an initiative=A0 we can definit= ely support them .

jaleel
mcc calicut




hu, May 5, 2011 at 8:49 PM, ka= rthikeyan m.karthikeyan^^ncl.res.in <owner-chemistry= ::ccl.net> wrote:
I am bit upset with the series of discussion on 'To begin with computat= ional chemistry'
To avoid piracy and outdated books, can we 'crowd source' a Wikiboo= k or cloudbook on "computational chemistry"?
I am an organic chemist by education and working with chemical information = for the past 15 years.
I really need to know the computational chemistry to define the 'chemic= al reaction space'
I try here and there, read here and there, use softwares to extent for exam= ple MOPAC, GW03, MOE, Hyperchem,
Schordinger, Accelrys etc., I think it is high time to build a 'dynamic= book' because
no book is complete and could support the 'best of every available tool= s' to solve
chemical/molecular problems. Cloud books with detailed explanation=A0 with<= br> case studies as 'blogs' would really help not only 'third world= countries' and even
the 'developed countries'. Just some thoughts please write your com= ments directly to me if any.
M.Karthikeyan
http://moltable.n= cl.res.in/



On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.com wrote:

Dear Dr. Thomas,

It was me who requested a reference book to start le= arning computational chemistry on CCL. A member suggested me =93Essentials = of computational chemistry=94 by Christopher Cramer and send me a web link = to its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., = pirated copy. Since than from author himself to various honorable members o= f CCL have been using various terms like stealing, murdering, third world, = evil etc. One of the members has a desire to bring third world country on line, while the other one feels h= e is deprived of Lamborghini because of third world piracy. I am really ver= y sorry, but I feel that these persons should use their ability in preparin= g a manual of their hatred for third world, rather than computational chemistry. It may become a hot pick, and = they may than afford a Ferrari.

In fact CCL don=92t permit such discussion on its pl= atform, should have had an ended earlier.

Regards:

Bhargav.



On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: steinbrt(-)rci.rutgers.edu
Hi all,

On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote:
> Nice try but unresponsive. =A0You can rationalize evil all you want, b= ut it
> is still evil.

Is evil really the right word to use here? Copyright infringement is
certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more.

We all agree that publishers need to make a profit, but the 'leave it t= o
the lawyers/MBAs' approach is certainly not the best way to ensure
people's access to academic and educational knowledge.

Also: Making a copy of a file you own is *not* theft. It can be (and
increasingly is these days) against the law, but don't buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



-=3D This is automatically added to each message by the mailing script =3D-=


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--
Dr. Bhargav Trivedi,
Associate Professor Of Chemistry,
J & J College Of Science,
Nadiad, Gujarat.
India.
Phone: +919825654872



Disclaimer:

This message and the information contained herein is proprietary and confid= ential and subject to the policy statement of the National Chemical Laborat= ory, Pune, India. You may review the policy at http://www.ncl-indi= a.org/common/webmailDisclaimer.htm



--
=A0Dr UCA JALEEL
=A0= Asst Professor in cheminformatics
=A0UGC AIDED Centre for cheminformati= cs
=A0MCC calicut
phone

--0015175cd05c82a2d404a28b7a76-- From owner-chemistry@ccl.net Thu May 5 16:26:00 2011 From: "David A Mannock dmannock%%ualberta.ca" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44560-110505143146-1154-JgQ3z0Koi+41aPndmjrwpw|*|server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=bcaec51a7d5ad3814c04a28b93a8 Date: Thu, 5 May 2011 12:31:10 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock{:}ualberta.ca] --bcaec51a7d5ad3814c04a28b93a8 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable This is an excellent idea which helps the CCL community generally. However, for those who make a living from sales, it might be a bone of contention. Clearly computer scientists protect their knowledge in proprietary areas. There are some camps or cliques who want to keep secrets and exclude the rest of us from joining in the game. It's the old, "it's my ball, so I make the rules" philosophy. Also, there might be concerns on the part of some that they might be helping someone develop a product and not get credit for the idea, but...... I have experienced this among organic chemists in academia, who then ask me for procedures, which are always freely given, bu= t then I am not credited for them. This idea is something that should be discussed here. I seem to recall that there is a very out-dated list of software sources and basic tutorials at the CCL, but a more concerted effor= t by a group of people, even if it meant just providing links to *helpful*reviews would be a good starting point. It might also be worthwhile proposing this is some of the other specialized CCL related forums. Dave On Thu, May 5, 2011 at 9:19 AM, karthikeyan m.karthikeyan^^ncl.res.in < owner-chemistry[a]ccl.net> wrote: > I am bit upset with the series of discussion on 'To begin with > computational chemistry' > To avoid piracy and outdated books, can we 'crowd source' a Wikibook or > cloudbook on "computational chemistry"? > I am an organic chemist by education and working with chemical informatio= n > for the past 15 years. > I really need to know the computational chemistry to define the 'chemical > reaction space' > I try here and there, read here and there, use softwares to extent for > example MOPAC, GW03, MOE, Hyperchem, > Schordinger, Accelrys etc., I think it is high time to build a 'dynamic > book' because > no book is complete and could support the 'best of every available tools' > to solve > chemical/molecular problems. Cloud books with detailed explanation with > case studies as 'blogs' would really help not only 'third world countries= ' > and even > the 'developed countries'. Just some thoughts please write your comments > directly to me if any. > M.Karthikeyan > http://moltable.ncl.res.in/ > > > > On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.c= omwrote: > > Dear Dr. Thomas, > > It was me who requested a reference book to start learning computational > chemistry on CCL. A member suggested me =93Essentials of computational > chemistry=94 by Christopher Cramer and send me a web link to its e versio= n, > which she found using Google search. Unfortunately, it was there without = the > permission, i. e., pirated copy. Since than from author himself to variou= s > honorable members of CCL have been using various terms like stealing, > murdering, third world, evil etc. One of the members has a desire to brin= g > third world country on line, while the other one feels he is deprived of > Lamborghini because of third world piracy. I am really very sorry, but I > feel that these persons should use their ability in preparing a manual of > their hatred for third world, rather than computational chemistry. It may > become a hot pick, and they may than afford a Ferrari. > > In fact CCL don=92t permit such discussion on its platform, should have h= ad > an ended earlier. > > Regards: > > Bhargav. > > > On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu < > owner-chemistry/a\ccl.net> wrote: > >> >> Sent to CCL by: steinbrt(-)rci.rutgers.edu >> Hi all, >> >> On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote= : >> > Nice try but unresponsive. You can rationalize evil all you want, but >> it >> > is still evil. >> >> Is evil really the right word to use here? Copyright infringement is >> certainly a problem for all authors, but as someone who is both producin= g >> and using copyrighted works, the lack of some reasonable fair use policy >> is something that bothers me a lot more. >> >> We all agree that publishers need to make a profit, but the 'leave it to >> the lawyers/MBAs' approach is certainly not the best way to ensure >> people's access to academic and educational knowledge. >> >> Also: Making a copy of a file you own is *not* theft. It can be (and >> increasingly is these days) against the law, but don't buy the MPAA >> propaganda of copy=3Dmurder. >> >> Dr. Thomas Steinbrecher >> formerly at the >> BioMaps Institute >> Rutgers University >> 610 Taylor Rd. >> Piscataway, NJ 08854 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> >> >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> >> >> > > > -- > Dr. Bhargav Trivedi, > Associate Professor Of Chemistry, > J & J College Of Science, > Nadiad, Gujarat. > India. > Phone: +919825654872 > > > > ------------------------------ > Disclaimer: > > This message and the information contained herein is proprietary and > confidential and subject to the policy statement of the National Chemical > Laboratory, Pune, India. You may review the policy at > http://www.ncl-india.org/common/webmailDisclaimer.htm > --bcaec51a7d5ad3814c04a28b93a8 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable This is an excellent idea which helps the CCL community generally. However,= for those who make a living from sales, it might be a bone of contention. = Clearly computer scientists protect their knowledge in proprietary areas. T= here are some camps or cliques who want to keep secrets and exclude the res= t of us from joining in the game. It's the old, "it's my ball,= so I make the rules" philosophy. Also, there might be concerns on the= part of some that they might be helping someone develop a product and not = get credit for the idea, but......=A0 I have experienced this among organic= chemists in academia, who then ask me for procedures, which are always fre= ely given, but then I am not credited for them. This idea is something that= should be discussed here. I seem to recall that there is a very out-dated = list of software sources and basic tutorials at the CCL, but a more concert= ed effort by a group of people, even if it meant just providing links to helpful reviews would be a good starting point. It might also b= e worthwhile proposing this is some of the other specialized CCL related fo= rums. Dave

On Thu, May 5, 2011 at 9:19 AM, karthikeyan = m.karthikeyan^^ncl.res.in <owner-chemistry[a]ccl.net> wrote:
I am bit upset with the series of discussion on 'To begin with computat= ional chemistry'
To avoid piracy and outdated books, can we 'crowd source' a Wikiboo= k or cloudbook on "computational chemistry"?
I am an organic chemist by education and working with chemical information = for the past 15 years.
I really need to know the computational chemistry to define the 'chemic= al reaction space'
I try here and there, read here and there, use softwares to extent for exam= ple MOPAC, GW03, MOE, Hyperchem,
Schordinger, Accelrys etc., I think it is high time to build a 'dynamic= book' because
no book is complete and could support the 'best of every available tool= s' to solve
chemical/molecular problems. Cloud books with detailed explanation=A0 with<= br> case studies as 'blogs' would really help not only 'third world= countries' and even
the 'developed countries'. Just some thoughts please write your com= ments directly to me if any.
M.Karthikeyan
http://moltable.n= cl.res.in/



On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.com wrote:

Dear Dr. Thomas,

It was me who requested a reference book to start le= arning computational chemistry on CCL. A member suggested me =93Essentials = of computational chemistry=94 by Christopher Cramer and send me a web link = to its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., = pirated copy. Since than from author himself to various honorable members o= f CCL have been using various terms like stealing, murdering, third world, = evil etc. One of the members has a desire to bring third world country on line, while the other one feels h= e is deprived of Lamborghini because of third world piracy. I am really ver= y sorry, but I feel that these persons should use their ability in preparin= g a manual of their hatred for third world, rather than computational chemistry. It may become a hot pick, and = they may than afford a Ferrari.

In fact CCL don=92t permit such discussion on its pl= atform, should have had an ended earlier.

Regards:

Bhargav.



On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: steinbrt(-)rci.rutgers.edu
Hi all,

On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote:
> Nice try but unresponsive. =A0You can rationalize evil all you want, b= ut it
> is still evil.

Is evil really the right word to use here? Copyright infringement is
certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more.

We all agree that publishers need to make a profit, but the 'leave it t= o
the lawyers/MBAs' approach is certainly not the best way to ensure
people's access to academic and educational knowledge.

Also: Making a copy of a file you own is *not* theft. It can be (and
increasingly is these days) against the law, but don't buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



-=3D This is automatically added to each message by the mailing script =3D-=


E-mail to subscribers: CHEMISTRY/a\ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

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=A0 =A0 =A0ht= tp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Dr. Bhargav Trivedi,
Associate Professor Of Chemistry,
J & J College Of Science,
Nadiad, Gujarat.
India.
Phone: +919825654872



Disclaimer:

This message and the information contained herein is proprietary and confid= ential and subject to the policy statement of the National Chemical Laborat= ory, Pune, India. You may review the policy at http://www.ncl-indi= a.org/common/webmailDisclaimer.htm

--bcaec51a7d5ad3814c04a28b93a8-- From owner-chemistry@ccl.net Thu May 5 17:01:00 2011 From: "Inbal Tuvi-Arad inbaltu|,|openu.ac.il" To: CCL Subject: CCL:G: Second order saddle point Message-Id: <-44561-110505153236-21013-/kftxhU/CjB0ACoR5KYaOQ]![server.ccl.net> X-Original-From: "Inbal Tuvi-Arad" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 5 May 2011 22:32:21 +0300 MIME-Version: 1.0 Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu---openu.ac.il] Dear Andrew, Arne and Pedro, Thank you for your responses. I'm expecting a symmetric TS since I substituted the system in a symmetric way. I'm using Gaussian 09 and already increased the numerical grid density with the following options: opt=(calcfc, saddle=2,verytight) int=(grid=199974,acc2e=12) cphf=(grid=fine) scf=(conver=10,noincfock) What do you think is the meaning of the results - that the second order saddle point is actually a TS and the 20 cm^-1 imaginary frequency is a numerical artifact, or that the true TS is asymmetric and the second order saddle point should be ignored? Perhaps the level of calculation is not good enough to determine the nature of the TS? I'll try the 6-31+G(d,p) basis set, though my main question is how to interpret the results I already have. All the best, Inbal -----Original Message----- > From: owner-chemistry+inbaltu==openu.ac.il^ccl.net [mailto:owner-chemistry+inbaltu==openu.ac.il^ccl.net] On Behalf Of Pudzianowski, Andrew andrew.pudzianowski#,#bms.com Sent: Thursday, May 05, 2011 5:47 PM To: Inbal Tuvi-Arad Subject: CCL:G: Second order saddle point Sent to CCL by: "Pudzianowski, Andrew" [andrew.pudzianowski|a|bms.com] Hello, Inbal. I have two suggestions. The first is relevant to the additional precision you probably need, and that is to increase the numerical grid density in your DFT calculation. I recall there used to be a keyword "integral(grid=ultrafine)" if that's the correct syntax in Gaussian, and I'm assuming you're using some recent version of Gaussian. The other is just a general recommendation that you use diffuse functions in your basis set - 6-31+G(d,p) would be a simple improvement. This will be more reliable for intermolecular interactions because the diffuse functions extend density farther out from atomic centers than do the standard orbital functions, which were originally calibrated to reproduce intramolecular properties such as bond lengths, bond angles, dipole moments, and so on. At least that's my take on augmented basis sets. Good luck.... Andrew Pudzianowski Computer-Assisted Drug Design Bristol-Myers Squibb R & D Princeton NJ 08543-4000 >-----Original Message----- >From: owner-chemistry+pudziana==bms.com(!)ccl.net [mailto:owner- >chemistry+pudziana==bms.com(!)ccl.net] On Behalf Of Inbal Tuvi-Arad >inbaltu^-^openu.ac.il >Sent: Thursday, May 05, 2011 7:03 AM >To: Pudzianowski, Andrew >Subject: CCL: Second order saddle point > > >Sent to CCL by: "Inbal Tuvi-Arad" [inbaltu#,#openu.ac.il] >Dear all, > I would appreciate your advice on the following problem. I'm studying a >certain pericyclic reaction at the MPW1K/6-31G(d,p) level for which I >found an asymmetric transition state. When I force symmetry on the >system, as expected for pericyclic reactions, I get a second order >saddle point which is about 0.2 kcal/mol higher than the asymmetric >transition state. The second imaginary frequency is at the order of 20 >cm^-1. I repeated the calculations with very tight convergence criteria >to verify the numerical accuracy and the numbers remain the same. I read >in the literature that second order saddle points have no chemical >significance. Is this still the case even with such small numbers of the >energy difference and the imaginary frequency? > >Sincerely, >Inbal> This message (including any attachments) may contain confidential, proprietary, privileged and/or private information. The information is intended to be for the use of the individual or entity designated above. If you are not the intended recipient of this message, please notify the sender immediately, and delete the message and any attachments. Any disclosure, reproduction, distribution or other use of this message or any attachments by an individual or entity other than the intended recipient is prohibited.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu May 5 17:36:00 2011 From: "Jason Swails swails,,qtp.ufl.edu" To: CCL Subject: CCL: To begin with computational chemistry Message-Id: <-44562-110505163505-6989-Oxw5q+gKHMRQAr74wEUh2g++server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=bcaec520f43f6d17ce04a28d4e4a Date: Thu, 5 May 2011 22:34:56 +0200 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails _ qtp.ufl.edu] --bcaec520f43f6d17ce04a28d4e4a Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable It's a hot topic for good reason. Professor Cramer's book was posted, in its entirety, online (for "free") to the target demographic. Moreover, the website that hosts it *appears* to actually be an official website (and sponsored link) of an real institute. Plenty of people have voiced their feelings on the matter here, so I'll steer clear and just make another (obvious) observation. Texts of this sor= t are published for one of 2 reasons: 1) a way to make a living, or 2) simila= r to the spirit of open source software -- to benefit the greater scientific community (we can toss ego around in here -- perhaps we just like to see ou= r name in print?). Neither one is evil, neither one is 'better' or 'more virtuous', since both actions are borne out of a drive for self-satisfactio= n (though I'll certainly be more grateful to those who share their experience with me for free). The fact is that motives for scientific advance and contributions are fuele= d by our personal motives; if we seek to make our living or just seek to shar= e our joy (or name) with the world (the latter people STILL have to make a living, though!). Actions such as the one 'perpetrated' at the beginning o= f the thread are devastating to one of the strongest incentives we have for pushing forth this kind of work. That, at the end of the day, is what Professor Cramer said so succinctly -- now he knows why he's reluctant to spend time on a 3rd edition. The consequence of intellectual piracy is the stifling of (some) growth and contribution, from a (mostly) objective viewpoint. On Thu, May 5, 2011 at 6:38 AM, Dr. Bhargav Trivedi bhargavatrivedi=3D=3D= =3D gmail.com wrote: > Dear Dr. Thomas, > > It was me who requested a reference book to start learning computational > chemistry on CCL. A member suggested me =93Essentials of computational > chemistry=94 by Christopher Cramer and send me a web link to its e versio= n, > which she found using Google search. Unfortunately, it was there without = the > permission, i. e., pirated copy. Since than from author himself to variou= s > honorable members of CCL have been using various terms like stealing, > murdering, third world, evil etc. One of the members has a desire to brin= g > third world country on line, while the other one feels he is deprived of > Lamborghini because of third world piracy. I am really very sorry, but I > feel that these persons should use their ability in preparing a manual of > their hatred for third world, rather than computational chemistry. It may > become a hot pick, and they may than afford a Ferrari. > > In fact CCL don=92t permit such discussion on its platform, should have h= ad > an ended earlier. > > Regards: > > Bhargav. > > > On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu < > owner-chemistry/a\ccl.net> wrote: > >> >> Sent to CCL by: steinbrt(-)rci.rutgers.edu >> Hi all, >> >> On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote= : >> > Nice try but unresponsive. You can rationalize evil all you want, but >> it >> > is still evil. >> >> Is evil really the right word to use here? Copyright infringement is >> certainly a problem for all authors, but as someone who is both producin= g >> and using copyrighted works, the lack of some reasonable fair use policy >> is something that bothers me a lot more. >> >> We all agree that publishers need to make a profit, but the 'leave it to >> the lawyers/MBAs' approach is certainly not the best way to ensure >> people's access to academic and educational knowledge. >> >> Also: Making a copy of a file you own is *not* theft. It can be (and >> increasingly is these days) against the law, but don't buy the MPAA >> propaganda of copy=3Dmurder. >> >> Dr. Thomas Steinbrecher >> formerly at the >> BioMaps Institute >> Rutgers University >> 610 Taylor Rd. >> Piscataway, NJ 08854 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> >> >> > > > -- > Dr. Bhargav Trivedi, > Associate Professor Of Chemistry, > J & J College Of Science, > Nadiad, Gujarat. > India. > Phone: +919825654872 > > --=20 Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --bcaec520f43f6d17ce04a28d4e4a Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable It's a hot topic for good reason.=A0 Professor = Cramer's book was posted, in its entirety, online (for "free"= ) to the target demographic.=A0 Moreover, the website that hosts it *appear= s* to actually be an official website (and sponsored link) of an real insti= tute.

Plenty of people have voiced their feelings on the matter here, so I= 9;ll steer clear and just make another (obvious) observation.=A0 Texts of t= his sort are published for one of 2 reasons: 1) a way to make a living, or = 2) similar to the spirit of open source software -- to benefit the greater = scientific community (we can toss ego around in here -- perhaps we just lik= e to see our name in print?).=A0 Neither one is evil, neither one is 'b= etter' or 'more virtuous', since both actions are borne out of = a drive for self-satisfaction (though I'll certainly be more grateful t= o those who share their experience with me for free).

The fact is that motives for scientific advance and contributions are f= ueled by our personal motives; if we seek to make our living or just seek t= o share our joy (or name) with the world (the latter people STILL have to m= ake a living, though!).=A0 Actions such as the one 'perpetrated' at= the beginning of the thread are devastating to one of the strongest incent= ives we have for pushing forth this kind of work.

That, at the end of the day, is what Professor Cramer said so succinctl= y -- now he knows why he's reluctant to spend time on a 3rd edition.=A0= The consequence of intellectual piracy is the stifling of (some) growth an= d contribution, from a (mostly) objective viewpoint.

On Thu, May 5, 2011 at 6:38 AM, Dr. B= hargav Trivedi bhargavatrivedi=3D=3D=3Dgmail.c= om <own= er-chemistry{}ccl.net> wrote:

Dear Dr. Thomas,

It was me who requested a reference book to start le= arning computational chemistry on CCL. A member suggested me =93Essentials of computational chemistry=94 by Christopher Cramer and send me a web link to = its e version, which she found using Google search. Unfortunately, it was there without the permission, i. e., pirated copy. Since than from author himself= to various honorable members of CCL have been using various terms like stealin= g, murdering, third world, evil etc. One of the members has a desire to bring third world country on line, while the other one feels he is deprived of Lamborghini because of third world piracy. I am really very sorry, but I fe= el that these persons should use their ability in preparing a manual of their = hatred for third world, rather than computational chemistry. It may become a hot p= ick, and they may than afford a Ferrari.

In fact CCL don=92t permit such discussion on its pl= atform, should have had an ended earlier.

Regards:

Bhargav.



On Wed, May 4, 2011 at 1:23 PM, steinbrt= ,,rci.rutgers.edu = <owner-chemistry/a\ccl.net> wrote:

Sent to CCL by: steinbrt(-)rci.rutgers.edu
Hi all,

On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote:
> Nice try but unresponsive. =A0You can rationalize evil all you want, b= ut it
> is still evil.

Is evil really the right word to use here? Copyright infringement is<= br> certainly a problem for all authors, but as someone who is both producing and using copyrighted works, the lack of some reasonable fair use policy is something that bothers me a lot more.

We all agree that publishers need to make a profit, but the 'leave it t= o
the lawyers/MBAs' approach is certainly not the best way to ensure
people's access to academic and educational knowledge.

Also: Making a copy of a file you own is *not* theft. It can be (and
increasingly is these days) against the law, but don't buy the MPAA
propaganda of copy=3Dmurder.

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854



--
Dr. Bhargav= Trivedi,
Associate Professor Of Chemistry,
J & J College Of Scie= nce,
Nadiad, Gujarat.
India.
Phone: +919825654872




--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--bcaec520f43f6d17ce04a28d4e4a-- From owner-chemistry@ccl.net Thu May 5 21:31:00 2011 From: "Brian Salter-Duke b_duke,+,bigpond.net.au" To: CCL Subject: CCL: " open book in computational chemistry" Message-Id: <-44563-110505192938-3257-HMYhiRriFBKXP9rQVkV3UQ!A!server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Fri, 6 May 2011 09:27:50 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke{:}bigpond.net.au] A start is "Book:Electronic structure methods" on wikipedia, which of course links to other articles which were not added to this book. Wikipedia books are constructed from wikipedia articles. They have however to be kept to a reasonable length, so they do not incluse everything on the topic that is covered by wikipedia. The URL is: http://en.wikipedia.org/wiki/Book:Electronic_structure_methods Since wikipedia articles are released under a Creative Commons license, they could be used on another wiki - maybe the wikia chemistry wiki - and altered to suit our purposes better. Brian. On Thu, May 05, 2011 at 11:54:06PM +0530, jaleel uc jaleel.uc*|*gmail.com wrote: > Dear Dr karthikeyan > > We can divert current discussion to a different topic " > open book in computational chemistry" > > Suggestion to start a cloud book in weki is a good idea.devoleping open > book culture/ open practices in science is the only solution for the > current discussion . If any scientist ready to take such an initiative we > can definitely support them . > > jaleel > mcc calicut > > > > > hu, May 5, 2011 at 8:49 PM, karthikeyan m.karthikeyan^^ncl.res.in < > owner-chemistry(_)ccl.net> wrote: > > > I am bit upset with the series of discussion on 'To begin with > > computational chemistry' > > To avoid piracy and outdated books, can we 'crowd source' a Wikibook or > > cloudbook on "computational chemistry"? > > I am an organic chemist by education and working with chemical information > > for the past 15 years. > > I really need to know the computational chemistry to define the 'chemical > > reaction space' > > I try here and there, read here and there, use softwares to extent for > > example MOPAC, GW03, MOE, Hyperchem, > > Schordinger, Accelrys etc., I think it is high time to build a 'dynamic > > book' because > > no book is complete and could support the 'best of every available tools' > > to solve > > chemical/molecular problems. Cloud books with detailed explanation with > > case studies as 'blogs' would really help not only 'third world countries' > > and even > > the 'developed countries'. Just some thoughts please write your comments > > directly to me if any. > > M.Karthikeyan > > http://moltable.ncl.res.in/ > > > > > > > > On 5/5/2011 10:08 AM, Dr. Bhargav Trivedi bhargavatrivedi===gmail.comwrote: > > > > Dear Dr. Thomas, > > > > It was me who requested a reference book to start learning computational > > chemistry on CCL. A member suggested me “Essentials of computational > > chemistry” by Christopher Cramer and send me a web link to its e version, > > which she found using Google search. Unfortunately, it was there without the > > permission, i. e., pirated copy. Since than from author himself to various > > honorable members of CCL have been using various terms like stealing, > > murdering, third world, evil etc. One of the members has a desire to bring > > third world country on line, while the other one feels he is deprived of > > Lamborghini because of third world piracy. I am really very sorry, but I > > feel that these persons should use their ability in preparing a manual of > > their hatred for third world, rather than computational chemistry. It may > > become a hot pick, and they may than afford a Ferrari. > > > > In fact CCL don’t permit such discussion on its platform, should have had > > an ended earlier. > > > > Regards: > > > > Bhargav. > > > > > > On Wed, May 4, 2011 at 1:23 PM, steinbrt,,rci.rutgers.edu < > > owner-chemistry/a\ccl.net> wrote: > > > >> > >> Sent to CCL by: steinbrt(-)rci.rutgers.edu > >> Hi all, > >> > >> On Tue, May 3, 2011 12:53 pm, Jim Kress ccl_nospam++kressworks.com wrote: > >> > Nice try but unresponsive. You can rationalize evil all you want, but > >> it > >> > is still evil. > >> > >> Is evil really the right word to use here? Copyright infringement is > >> certainly a problem for all authors, but as someone who is both producing > >> and using copyrighted works, the lack of some reasonable fair use policy > >> is something that bothers me a lot more. > >> > >> We all agree that publishers need to make a profit, but the 'leave it to > >> the lawyers/MBAs' approach is certainly not the best way to ensure > >> people's access to academic and educational knowledge. > >> > >> Also: Making a copy of a file you own is *not* theft. It can be (and > >> increasingly is these days) against the law, but don't buy the MPAA > >> propaganda of copy=murder. > >> > >> Dr. Thomas Steinbrecher > >> formerly at the > >> BioMaps Institute > >> Rutgers University > >> 610 Taylor Rd. > >> Piscataway, NJ 08854> >> > >> > >> E-mail to subscribers: CHEMISTRY/a\ccl.net or use:>> > >> E-mail to administrators: CHEMISTRY-REQUEST/a\ccl.net or use>> > >> > >> > > > > > > -- > > Dr. Bhargav Trivedi, > > Associate Professor Of Chemistry, > > J & J College Of Science, > > Nadiad, Gujarat. > > India. > > Phone: +919825654872 > > > > > > > > ------------------------------ > > Disclaimer: > > > > This message and the information contained herein is proprietary and > > confidential and subject to the policy statement of the National Chemical > > Laboratory, Pune, India. You may review the policy at > > http://www.ncl-india.org/common/webmailDisclaimer.htm > > > > > > -- > Dr UCA JALEEL > Asst Professor in cheminformatics > UGC AIDED Centre for cheminformatics > MCC calicut > phone -- Brian Salter-Duke (Brian Duke) 626 Melbourne Rd, Spotswood, VIC, 3015, Australia. Email: b_duke .. bigpond.net.au Phone: 03-93992847 Web: http://www.salter-duke.bigpondhosting.com/brian/index.htm