From owner-chemistry@ccl.net Sat Feb 23 05:37:01 2008 From: "Daniil Bratashov dn2010[a]gmail.com" To: CCL Subject: CCL: running SYBYL via a Mac Message-Id: <-36364-080223043455-15039-JpGEDdHDlkOOBmYP1mJtow^_^server.ccl.net> X-Original-From: Daniil Bratashov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Sat, 23 Feb 2008 11:36:18 +0300 Mime-Version: 1.0 Sent to CCL by: Daniil Bratashov [dn2010**gmail.com] On Fri, 22 Feb 2008 12:03:53 -0500 "D. Boyd boyd###chem.iupui.edu" wrote: > At % prompt, enter env_DISPLAY_IP# It depends on unix version installed. You have to set variable DISPLAY to your_mac_ip:0 (or number of X11 server started). In some shell's (csh) it is: setenv DISPLAY macintosh:0 in other (bash): export DISPLAY=macintosh:0 You also have to enable X forwarding over ssh, if it is not done before, and enable connections to X11 from other hosts with xhost command on your macintosh computer. WBR, Danill Bratashov. From owner-chemistry@ccl.net Sat Feb 23 14:54:00 2008 From: "=?ISO-8859-1?Q?Sina_T=FCreli?= sinatureli[#]gmail.com" To: CCL Subject: CCL: Self Consistent Reaction Field Message-Id: <-36365-080223145230-15245-2EDJULzJLg2FBYOH1oJFpA^^server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?Sina_T=FCreli?=" Content-Type: multipart/alternative; boundary="----=_Part_4894_23735016.1203796336365" Date: Sat, 23 Feb 2008 21:52:16 +0200 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?Sina_T=FCreli?=" [sinatureli[a]gmail.com] ------=_Part_4894_23735016.1203796336365 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline I would like to ask one more question if possible. Suppose that I am calculating the spectra of chlorophyll molecules in 1:1 solution and in solution due to energetic differences it is possible that its Mg atom is 5 coordinated by the solvent molecule. When doing spectra calculations on thi= s molecule using SCRF solvent method, should I also include the coordinating (sat H2O) solvent molecule in the calculation or exclude it from the model (I ofcourse included in the geometry optimizations I performed, here I am talking about spectra calculations)? Although I am still not very knowledable on the issue my opinion is that I should since SCRF is not a method to calculate the effect of individual solvent molecules on the Mg atom. Thanks On Fri, Feb 22, 2008 at 9:23 AM, Andreas Klamt klamt^cosmologic.de < owner-chemistry+/-ccl.net> wrote: > > Sent to CCL by: Andreas Klamt [klamt^^cosmologic.de] > Sina, > > your problem is complicated. It must be split into two parts. > 1) What is the right way to represent the ground-state of your molecule > in the protein environent, > and > 2) What is the best way to represent the the excitation in the presence > of the protein environment. > > to 1a) I doubt that dielectric solvation models are capable of doing > this. If you are able to do good Force-Field calculations on the > protein-ligand complex, perhaps do such first. > 1b) Now could construct the ligand cavity of an SCRF model, remove the > ligand, use eps=3Dinfinity, i.e. a conductor, and calculate the screening > charges of the exterior field. > 1c) Now do the quantum chemical groundstate calculation of the ligand in > the presence of these fixed screening charges. Since these screening > charges represent the electrostatics of the protein exerted on the > ligand, this corresponds to a ground state calculation in the presence > of the protein field. > > 2) Now you can do the calculation of the UV spectrum by taking into > account the electronic polarizability of the protein represented by > eps=3Dn**2 which roughly is 2. Please note, that solvation by the > electronic polarizability - and only by the electronic polarizability) > is only required for the electronic density change by excitation, not > for the ground state density, because the slow reorientational degrees > of freedom cannot follow a fast electronic excitation as it is > considered in an UV spectrum. For more details on this see > "Calculation of UV/Vis Spectra in Solution", A. Klamt, /J. Phys. Chem./ > 3349-3353 (1996). > > The problem is that this workflow is most likely nowhere implemented as > software. TURBOMOLE allows you do the excitation in the presence of the > frozen solute groundstate polarization charges, but step 1b) is not > supported and would have to be done externally (which is doable, because > the cavity and A-matrix are written to a file.) It might also be doable > with some MOPAC versions. Unfortunately, the last public domain versions > did not contain any robust COSMO implementation, nor the UV-extension. I > have a locally modified version of MOPAC7 which could do that. Perhaps > the new MOPAC2007 from Jimmy Stewart > (http://www.cacheresearch.com/mopac.html) can do it, but I do not know > exactly. > > As you see, this is real new research, not a standard application of > SCRF. Perhaps someone else has a simpler idea, but I doubt that the > problem can be casted into a simple SCRF problem. > > Andreas > > > Sina T=FCreli sinatureli-x-gmail.com schrieb: > > I just wanted to bring up my question once more since it was not > > answered. > > > > On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com > > > > wrote: > > > > > > Sent to CCL by: "Sina T reli" [sinatureli\a/gmail.com] > > Greetings, > > > > I have a question about scrf. While calculationg UV-spectrum of > > molecules, if we take them to be inside protein enviroment ligated > > to some protein side-chain, is it a good idea to use scrf and if > > it is what should be the index of refraction and dielectric > > constant to be used? Since it is burried inside the protein I > > assume a dielectric constant of 4-6 would be okay but I am not > > sure about the refractive index. > > > > Thanks... > > > > > > > > > > > > > > > > > > E-mail to subscribers: CHEMISTRY^-^ccl.net > > or use:> > > E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net > > or use> Conferences: > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > > > > > > -- > > -------------------------------------------------------------------------= ---- > Dr. habil. Andreas Klamt > COSMOlogic GmbH&CoKG > Burscheider Str. 515 > 51381 Leverkusen, Germany > > Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 > e-mail: klamt() cosmologic.de > web: www.cosmologic.de > > -------------------------------------------------------------------------= ---- > COSMOlogic > Your Competent Partner for > Computational Chemistry and Fluid Thermodynamics > > -------------------------------------------------------------------------= ---- > > > > - This is automatically added to each message by the mailing script -> > > ------=_Part_4894_23735016.1203796336365 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline I would like to ask one more question if possible. Suppose that I am calcul= ating the spectra of chlorophyll molecules in 1:1 solution and in solution = due to energetic differences it is possible that its Mg atom is 5 coordinat= ed by the solvent molecule. When doing spectra calculations on this molecul= e using SCRF solvent method, should I also include the coordinating (sat H2= O) solvent molecule in the calculation or exclude it from the model (I ofco= urse included in the geometry optimizations I performed, here I am talking = about spectra calculations)? Although I am still not very knowledable on th= e issue my opinion is that I should since SCRF is not a method to calculate= the effect of individual solvent molecules on the Mg atom.

Thanks

On Fri, Feb 22, 2008 at 9:23 A= M, Andreas Klamt klamt^cosmologic.de &= lt;owner-chemistry+/-ccl.net&g= t; wrote:

Sent to CCL by: Andreas Klamt [klamt^^cosmologic.de]
Sina,

your problem is complicated. It must be split into two parts.
1) What is the right way to represent the ground-state of your molecule
in the protein environent,
and
2) What is the best way to represent the the excitation in the presence
of the protein environment.

to 1a) I doubt that dielectric solvation models are capable of doing
this. If you are able to do good Force-Field calculations on the
protein-ligand complex, perhaps do such first.
1b) Now could construct the ligand cavity of an SCRF model, remove the
ligand, use eps=3Dinfinity, i.e. a conductor, and calculate the screening charges of the exterior field.
1c) Now do the quantum chemical groundstate calculation of the ligand in the presence of these fixed screening charges.  Since these screening<= br> charges represent the electrostatics of the protein exerted on the
ligand, this corresponds to a ground state calculation in the presence
of the protein field.

2) Now you can do the calculation of the UV spectrum by taking into
account the electronic polarizability of the protein represented by
eps=3Dn**2 which roughly is 2. Please note, that solvation by the
electronic polarizability - and only by the electronic polarizability)
is only required for the electronic density change by excitation, not
for the ground state density, because the slow reorientational degrees
of freedom cannot follow a fast electronic excitation as it is
considered in an UV spectrum. For more details on this see
"Calculation of UV/Vis Spectra in Solution", A. Klamt, /J. Phys. = Chem./
3349-3353 (1996).

The problem is that this workflow is most likely nowhere implemented as
software. TURBOMOLE allows you do the excitation in the presence of the
frozen solute groundstate polarization charges, but step 1b) is not
supported and would have to be done externally (which is doable, because the cavity and A-matrix are written to a file.) It might also be doable
with some MOPAC versions. Unfortunately, the last public domain versions did not contain any robust COSMO implementation, nor the UV-extension. I have a locally modified version of MOPAC7 which could do that. Perhaps
the new MOPAC2007 from Jimmy Stewart
(http= ://www.cacheresearch.com/mopac.html) can do it, but I do not know
exactly.

As you see, this is real new research, not a standard application of
SCRF. Perhaps someone else has a simpler idea, but I doubt that the
problem can be casted into a simple SCRF problem.

Andreas


Sina T=FCreli s= inatureli-x-gmail.com schrieb:
> I just wanted to bring up my question once more since it was not
> answered.
>
> On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com
> <http://gmail.com> <owner-chemistry^-^cc= l.net
> <mailto:owner-chem= istry%5E-%5Eccl.net>> wrote:
>
>
>     Sent to CCL by: "Sina  T  reli" [sin= atureli\a/gmail.com]
>     Greetings,
>
>     I have a question about scrf. While calculationg UV-spec= trum of
>     molecules, if we take them to be inside protein envirome= nt ligated
>     to some protein side-chain, is it a good idea to use scr= f and if
>     it is what should be the index of refraction and dielect= ric
>     constant to be used? Since it is burried inside the prot= ein I
>     assume a dielectric constant of 4-6 would be okay but I = am not
>     sure about the refractive index.
>
>     Thanks...
>
>
>
>
>
>
>
>
>     E-mail to subscribers: CHEMISTRY^-^ccl.net
>     <mailto:CH= EMISTRY%5E-%5Eccl.net> or use:>
>     E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net
>     <mailto:CHEMISTRY-REQUEST%5E-%5Eccl.net> or use>     Conf= erences:
>     http://server.ccl.net/chemistry/announceme= nts/conferences/
>
>     Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: >     search)>
>
>


--
---------------------------------------------------------------------------= --
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt() cosmolog= ic.de
web:    ww= w.cosmologic.de
---------------------------------------------------------------------------= --
COSMOlogic
      Your Competent Partner for
      Computational Chemistry and Fluid Thermodynamics
---------------------------------------------------------------------------= --



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------=_Part_4894_23735016.1203796336365-- From owner-chemistry@ccl.net Sat Feb 23 20:41:00 2008 From: "Emmanuel Aubert emmanuel.aubert/a\lcm3b.uhp-nancy.fr" To: CCL Subject: CCL:G: Atomic barycenter Message-Id: <-36366-080223114645-15873-sqxA6vpKClz7YEbSNPxprQ(_)server.ccl.net> X-Original-From: Emmanuel Aubert Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 23 Feb 2008 17:05:53 +0100 MIME-Version: 1.0 Sent to CCL by: Emmanuel Aubert [emmanuel.aubert*lcm3b.uhp-nancy.fr] Dear contributors, I am using Gaussian03 in order to study interactions between two molecules, say A & B, were A is rather floppy. Does anyone know if it is possible to define the (non mass-weighted) barycenters of A & B molecules and use these 'points' in order to constraint the distance between A & B ? (constrain the distance between barycenter of A & B, letting these molecules free to orientate and deform). (I would like to scan the energy along the intermolecular distance, without giving to much weight to any A/B atom pair ) Many thanks, Emmanuel. -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* AUBERT Emmanuel Maître de Conférences Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques (LCM3B) CNRS UMR 7036 Université Henri Poincaré, Nancy 1 Faculté des Sciences et Techniques BP 239 - 54506 Vandoeuvre lès Nancy Cedex, France Tél. (33) 3 83 68 48 81 Fax (33) 3 83 40 64 92 http://www.lcm3b.uhp-nancy.fr/ http://www.lcm3b.uhp-nancy.fr/lcm3b/Pages_Perso/Aubert/Aubert.html *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From owner-chemistry@ccl.net Sat Feb 23 21:17:00 2008 From: "John McKelvey jmmckel===gmail.com" To: CCL Subject: CCL: Self Consistent Reaction Field Message-Id: <-36367-080223203026-30453-LnQr5Pgk1qXtSiQI0Y5rVQ,+,server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_6211_14688228.1203816610002" Date: Sat, 23 Feb 2008 20:30:09 -0500 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel]-[gmail.com] ------=_Part_6211_14688228.1203816610002 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, Am not 100% certain about this, but I think 1 water can coordinate with Mg and pull the Mg out of the plane a bit, I believe according to X-RAY. This could have an effect.. I would leave it in in the spectral calculation... My $0.02 John McKelvey On Sat, Feb 23, 2008 at 2:52 PM, Sina T=FCreli sinatureli[#]gmail.com < owner-chemistry]|[ccl.net> wrote: > I would like to ask one more question if possible. Suppose that I am > calculating the spectra of chlorophyll molecules in 1:1 solution and in > solution due to energetic differences it is possible that its Mg atom is = 5 > coordinated by the solvent molecule. When doing spectra calculations on t= his > molecule using SCRF solvent method, should I also include the coordinatin= g > (sat H2O) solvent molecule in the calculation or exclude it from the mode= l > (I ofcourse included in the geometry optimizations I performed, here I am > talking about spectra calculations)? Although I am still not very > knowledable on the issue my opinion is that I should since SCRF is not a > method to calculate the effect of individual solvent molecules on the Mg > atom. > > Thanks > > On Fri, Feb 22, 2008 at 9:23 AM, Andreas Klamt klamt^cosmologic.de < > owner-chemistry{}ccl.net > wrote: > > > > > Sent to CCL by: Andreas Klamt [klamt^^cosmologic.de] > > Sina, > > > > your problem is complicated. It must be split into two parts. > > 1) What is the right way to represent the ground-state of your molecule > > in the protein environent, > > and > > 2) What is the best way to represent the the excitation in the presence > > of the protein environment. > > > > to 1a) I doubt that dielectric solvation models are capable of doing > > this. If you are able to do good Force-Field calculations on the > > protein-ligand complex, perhaps do such first. > > 1b) Now could construct the ligand cavity of an SCRF model, remove the > > ligand, use eps=3Dinfinity, i.e. a conductor, and calculate the screeni= ng > > charges of the exterior field. > > 1c) Now do the quantum chemical groundstate calculation of the ligand i= n > > the presence of these fixed screening charges. Since these screening > > charges represent the electrostatics of the protein exerted on the > > ligand, this corresponds to a ground state calculation in the presence > > of the protein field. > > > > 2) Now you can do the calculation of the UV spectrum by taking into > > account the electronic polarizability of the protein represented by > > eps=3Dn**2 which roughly is 2. Please note, that solvation by the > > electronic polarizability - and only by the electronic polarizability) > > is only required for the electronic density change by excitation, not > > for the ground state density, because the slow reorientational degrees > > of freedom cannot follow a fast electronic excitation as it is > > considered in an UV spectrum. For more details on this see > > "Calculation of UV/Vis Spectra in Solution", A. Klamt, /J. Phys. Chem./ > > 3349-3353 (1996). > > > > The problem is that this workflow is most likely nowhere implemented as > > software. TURBOMOLE allows you do the excitation in the presence of the > > frozen solute groundstate polarization charges, but step 1b) is not > > supported and would have to be done externally (which is doable, becaus= e > > the cavity and A-matrix are written to a file.) It might also be doable > > with some MOPAC versions. Unfortunately, the last public domain version= s > > did not contain any robust COSMO implementation, nor the UV-extension. = I > > have a locally modified version of MOPAC7 which could do that. Perhaps > > the new MOPAC2007 from Jimmy Stewart > > (http://www.cacheresearch.com/mopac.html) can do it, but I do not know > > exactly. > > > > As you see, this is real new research, not a standard application of > > SCRF. Perhaps someone else has a simpler idea, but I doubt that the > > problem can be casted into a simple SCRF problem. > > > > Andreas > > > > > > Sina T=FCreli sinatureli-x-gmail.com schrieb: > > > I just wanted to bring up my question once more since it was not > > > answered. > > > > > > On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com > > > > > > wrote: > > > > > > > > > Sent to CCL by: "Sina T reli" [sinatureli\a/gmail.com] > > > Greetings, > > > > > > I have a question about scrf. While calculationg UV-spectrum of > > > molecules, if we take them to be inside protein enviroment ligate= d > > > to some protein side-chain, is it a good idea to use scrf and if > > > it is what should be the index of refraction and dielectric > > > constant to be used? Since it is burried inside the protein I > > > assume a dielectric constant of 4-6 would be okay but I am not > > > sure about the refractive index. > > > > > > Thanks... > > > > > > > > > > > > > > > > > > > > > > > > > > > E-mail to subscribers: CHEMISTRY^-^ccl.net > > > or use:> > > > E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net > > > or use> Conferences: > > > http://server.ccl.net/chemistry/announcements/conferences/ > > > > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > > search)> > > > > > > > > > > > > -- > > > > -----------------------------------------------------------------------= ------ > > Dr. habil. Andreas Klamt > > COSMOlogic GmbH&CoKG > > Burscheider Str. 515 > > 51381 Leverkusen, Germany > > > > Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 > > e-mail: klamt() cosmologic.de > > web: www.cosmologic.de > > > > -----------------------------------------------------------------------= ------ > > COSMOlogic > > Your Competent Partner for > > Computational Chemistry and Fluid Thermodynamics > > > > -----------------------------------------------------------------------= ------ > > > > > > > > - This is automatically added to each message by the mailing script - > > E-mail to subscribers: CHEMISTRY{}ccl.net or > > use:> > > > E-mail to administrators: CHEMISTRY-REQUEST{}ccl.netor use> > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > > > > > ------=_Part_6211_14688228.1203816610002 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi,

Am not 100% certain about this, but I think 1 water  can co= ordinate with Mg and pull the Mg out of the plane a bit, I believe accordin= g to X-RAY.  This could have an effect..  I would leave it in in = the spectral calculation...

My $0.02

John McKelvey


On = Sat, Feb 23, 2008 at 2:52 PM, Sina T=FCreli sinatureli[#]gmail.com <owner-chemistry]|[ccl.net> wrot= e:
I would like to a= sk one more question if possible. Suppose that I am calculating the spectra= of chlorophyll molecules in 1:1 solution and in solution due to energetic = differences it is possible that its Mg atom is 5 coordinated by the solvent= molecule. When doing spectra calculations on this molecule using SCRF solv= ent method, should I also include the coordinating (sat H2O) solvent molecu= le in the calculation or exclude it from the model (I ofcourse included in = the geometry optimizations I performed, here I am talking about spectra cal= culations)? Although I am still not very knowledable on the issue my opinio= n is that I should since SCRF is not a method to calculate the effect of in= dividual solvent molecules on the Mg atom.

Thanks

On Fri, Feb 22, 2008 at 9:23 A= M, Andreas Klamt klamt^c= osmologic.de <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: Andreas Klamt [klamt^^cosmologic.de]
Sina,

your problem is complicated. It must be split into two parts.
1) What is the right way to represent the ground-state of your molecule
in the protein environent,
and
2) What is the best way to represent the the excitation in the presence
of the protein environment.

to 1a) I doubt that dielectric solvation models are capable of doing
this. If you are able to do good Force-Field calculations on the
protein-ligand complex, perhaps do such first.
1b) Now could construct the ligand cavity of an SCRF model, remove the
ligand, use eps=3Dinfinity, i.e. a conductor, and calculate the screening charges of the exterior field.
1c) Now do the quantum chemical groundstate calculation of the ligand in the presence of these fixed screening charges.  Since these screening<= br> charges represent the electrostatics of the protein exerted on the
ligand, this corresponds to a ground state calculation in the presence
of the protein field.

2) Now you can do the calculation of the UV spectrum by taking into
account the electronic polarizability of the protein represented by
eps=3Dn**2 which roughly is 2. Please note, that solvation by the
electronic polarizability - and only by the electronic polarizability)
is only required for the electronic density change by excitation, not
for the ground state density, because the slow reorientational degrees
of freedom cannot follow a fast electronic excitation as it is
considered in an UV spectrum. For more details on this see
"Calculation of UV/Vis Spectra in Solution", A. Klamt, /J. Phys. = Chem./
3349-3353 (1996).

The problem is that this workflow is most likely nowhere implemented as
software. TURBOMOLE allows you do the excitation in the presence of the
frozen solute groundstate polarization charges, but step 1b) is not
supported and would have to be done externally (which is doable, because the cavity and A-matrix are written to a file.) It might also be doable
with some MOPAC versions. Unfortunately, the last public domain versions did not contain any robust COSMO implementation, nor the UV-extension. I have a locally modified version of MOPAC7 which could do that. Perhaps
the new MOPAC2007 from Jimmy Stewart
(http= ://www.cacheresearch.com/mopac.html) can do it, but I do not know
exactly.

As you see, this is real new research, not a standard application of
SCRF. Perhaps someone else has a simpler idea, but I doubt that the
problem can be casted into a simple SCRF problem.

Andreas


Sina T=FCreli s= inatureli-x-gmail.com schrieb:
> I just wanted to bring up my question once more since it was not
> answered.
>
> On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com
> <http://gmail.com> <owner-chemistry^-^cc= l.net
> <mailto:owner-chemistry%5E-%5Eccl.net>> wrote:
>
>
>     Sent to CCL by: "Sina  T  reli" [sin= atureli\a/gmail.com]
>     Greetings,
>
>     I have a question about scrf. While calculationg UV-spec= trum of
>     molecules, if we take them to be inside protein envirome= nt ligated
>     to some protein side-chain, is it a good idea to use scr= f and if
>     it is what should be the index of refraction and dielect= ric
>     constant to be used? Since it is burried inside the prot= ein I
>     assume a dielectric constant of 4-6 would be okay but I = am not
>     sure about the refractive index.
>
>     Thanks...
>
>
>
>
>
>
>
>
>     E-mail to subscribers: CHEMISTRY^-^ccl.net
>     <mailto:CHEMISTRY%5E-%5Eccl.net> or use:>
>     E-mail to administrators: CHEMISTRY-REQUEST^-^ccl.net
>     <mailto:CHEMISTRY-REQUEST%5E-%5Eccl.net> or use> =     Conferences:
>     http://server.ccl.net/chemistry/announceme= nts/conferences/
>
>     Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: >     search)>
>
>


--
---------------------------------------------------------------------------= --
Dr. habil. Andreas Klamt
COSMOlogic GmbH&CoKG
Burscheider Str. 515
51381 Leverkusen, Germany

Tel.: +49-2171-73168-1  Fax:  +49-2171-73168-9
e-mail: klamt() cosmolog= ic.de
web:    ww= w.cosmologic.de
---------------------------------------------------------------------------= --
COSMOlogic
      Your Competent Partner for
      Computational Chemistry and Fluid Thermodynamics
---------------------------------------------------------------------------= --



- This is automatically added to each message by the mailing script -
E-mail to subscribers: CHEMISTRY{}ccl.net or use:
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Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: htt= p://www.ccl.net/htdig  (login: ccl, Password: search)
     http://www.ccl.net/spammers.txt

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




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