From owner-chemistry@ccl.net Mon Apr 17 02:41:01 2017 From: "Bella Antony Paulraj bella.gaussian-x-gmail.com" To: CCL Subject: CCL:G: How to calculate excited triplet /singlet state energy ? Message-Id: <-52746-170417023943-16994-lrcwS2Sdi/eLyh2WoWBrSQ[*]server.ccl.net> X-Original-From: "Bella Antony Paulraj" Date: Mon, 17 Apr 2017 02:39:42 -0400 Sent to CCL by: "Bella Antony Paulraj" [bella.gaussian(~)gmail.com] Hi all, I need to find the difference between ES - ET. Could anyone suggest me how to find ES and ET of an hetero aromatic system by DFT-TDDFT method in Gaussian 09. What is the keyword to find excited singlet state and excited triplet state energy? Thanks in advance. Bella. From owner-chemistry@ccl.net Mon Apr 17 13:57:01 2017 From: "Eduardo edulsa##quimica.ufpr.br" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52747-170417103551-22139-luM187MdJinC4imBWAUZWA**server.ccl.net> X-Original-From: Eduardo Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 17 Apr 2017 11:35:44 -0300 MIME-Version: 1.0 Sent to CCL by: Eduardo [edulsa. ~~ .quimica.ufpr.br] Dear I am looking for a GUI software, free preferably, that allow to show to my students molecular symmetry elements in molecular structures. I found, searching using google, a software produced by MolWave (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild molecular, restricting me to a 48 molecular data bank structure. For use a command line program, there is as very robust software wrote by S. Pachkovsky, that is very easy and useful, but unfortunately, there is no GUI interface or output. Thank you in advance for your attention Eduardo -- Eduardo Lemos de Sa Associated Professor at Chemistry Department Universidade Federal do Parana Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil phone: +55(41)33613300 fax : +55(41)33613186 Voip Number: call to (41) 33613600 (listen to the message and type 10531185) From owner-chemistry@ccl.net Mon Apr 17 16:18:00 2017 From: "Guzman, Francisco fg58^-^njit.edu" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52748-170417161646-10136-9NnlD1fKGxQdjAbka0ZSLQ^^^server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary=001a11420b2a180c3b054d627848 Date: Mon, 17 Apr 2017 16:16:40 -0400 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58:-:njit.edu] --001a11420b2a180c3b054d627848 Content-Type: text/plain; charset=UTF-8 Try Avogadro. Free & Open source. https://sourceforge.net/projects/avogadro/ On Mon, Apr 17, 2017 at 10:35 AM, Eduardo edulsa##quimica.ufpr.br < owner-chemistry:+:ccl.net> wrote: > > Sent to CCL by: Eduardo [edulsa.:+:.quimica.ufpr.br] > Dear > > > I am looking for a GUI software, free preferably, that allow to show to my > students molecular symmetry elements in molecular structures. I found, > searching using google, a software produced by MolWave (3DMolSymm) but I am > afraid that it doesnot allow me to add or rebuild molecular, restricting me > to a 48 molecular data bank structure. > > For use a command line program, there is as very robust software wrote by > S. Pachkovsky, that is very easy and useful, but unfortunately, there is no > GUI interface or output. > > > Thank you in advance for your attention > > > Eduardo > > > -- > Eduardo Lemos de Sa > Associated Professor at Chemistry Department > Universidade Federal do Parana > Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil > phone: +55(41)33613300 > fax : +55(41)33613186 > Voip Number: call to (41) 33613600 (listen to the message and > type 10531185)http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > -- Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering New Jersey Institute of Technology Email: fg58:+:njit.edu, guzman.research:+:gmail.com Cell: 347-806-3977 --001a11420b2a180c3b054d627848 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Try Avogadro. Free & Open source.

https://sourceforge.net/projects/= avogadro/



On Mon, Apr 17, 2017 at 10:35 AM, Eduardo edulsa##quimica.ufpr.br <owner-chemistry:+:ccl.n= et> wrote:

Sent to CCL by: Eduardo [edulsa.:+:.quimica.ufpr.br]
Dear


I am looking for a GUI software, free preferably, that allow to show to my = students molecular symmetry elements in molecular structures. I found, sear= ching using google, a software produced by MolWave (3DMolSymm) but I am afr= aid that it doesnot allow me to add or rebuild molecular, restricting me to= a 48 molecular data bank structure.

For use a command line program, there is as very robust software wrote by S= . Pachkovsky, that is very easy and useful, but unfortunately, there is no = GUI interface or output.


Thank you in advance for your attention


Eduardo


--
Eduardo Lemos de Sa
Associated Professor at Chemistry Department
Universidade Federal do Parana
Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil
phone: +55(41)33613300
fax=C2=A0 : +55(41)33613186
Voip Number: call to (41) 33613600 (listen to the message and
type 10531185)



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Francisco Guzman
= PhD Candidate
Otto H. York Department of Chemical, Biological and = Pharmaceutical Engineering
New Jersey Institute of Technology
Email:=C2=A0fg58:+:njit.edu,=C2=A0guzman.research:+:gmail.com
Cell:=C2=A0347-806-3977
--001a11420b2a180c3b054d627848-- From owner-chemistry@ccl.net Mon Apr 17 17:02:00 2017 From: "Sebastian Kozuch seb.kozuch+*+gmail.com" To: CCL Subject: CCL:G: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52749-170417151212-399-UGblJhHCRhLlm/aY0tUb9g]*[server.ccl.net> X-Original-From: Sebastian Kozuch Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/html; charset=utf-8 Date: Mon, 17 Apr 2017 22:12:05 +0300 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch^gmail.com] There are two softwares that I know they can deal with symmetry elements of molecules, neither of them free. Gaussview, from Gaussian, and Chemcraft. Maybe a trial version will be enough for showing purposes.

Best,
Sebastian

On 17/4/2017 17:35, Eduardo edulsa##quimica.ufpr.br wrote:

Sent to CCL by: Eduardo [edulsa.,+,.quimica.ufpr.br]
Dear


I am looking for a GUI software, free preferably, that allow to show to my students molecular symmetry elements in molecular structures. I found, searching using google, a software produced by MolWave (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild molecular, restricting me to a 48 molecular data bank structure.

For use a command line program, there is as very robust software wrote by S. Pachkovsky, that is very easy and useful, but unfortunately, there is no GUI interface or output.


Thank you in advance for your attention


Eduardo 



-- 
═════════════════════════════════════
          Sebastian Kozuch
═════════════════════════════════════
       Department of Chemistry
 Ben-Gurion University of the Negev 
          Beer Sheva, Israel
           kozuch,+,bgu.ac.il
    http://www.bgu.ac.il/~kozuch
═════════════════════════════════════
From owner-chemistry@ccl.net Mon Apr 17 17:37:00 2017 From: "Johannes Hachmann hachmann _ buffalo.edu" To: CCL Subject: CCL: Deadline today: Data Mining and Machine Learning in Molecular Sciences Message-Id: <-52750-170417162133-12160-NOLTPNxHAmJVfky3lMKA9g-.-server.ccl.net> X-Original-From: "Johannes Hachmann" Date: Mon, 17 Apr 2017 16:21:32 -0400 Sent to CCL by: "Johannes Hachmann" [hachmann~~buffalo.edu] Dear Colleagues, This is a quick reminder that the abstract submission for our CoMSEF session on "Data Mining and Machine Learning in Molecular Sciences" at the 2017 AIChE Annual Meeting closes TONIGHT AT 11:59PM EDT. Kind Regards, Johannes Hachmann (University at Buffalo - SUNY) Andrew Ferguson (University of Illinois Urbana-Champaign) Diwakar Shukla (University of Illinois Urbana-Champaign) > -----Original Message----- > From: Hachmann, Johannes > Sent: 10 April, 2017 10:44 > To: Johannes Hachmann (hachmann : buffalo.edu) > Subject: CoMSEF session on "Data Mining and Machine Learning in Molecular > Sciences" at the 2017 AIChE Annual Meeting in Minneapolis (Oct 29 - Nov 3) > > Dear Colleagues, > > We are writing today to let you know that we will again be running our > CoMSEF session on "Data Mining and Machine Learning in Molecular Sciences" > at the 2017 AIChE Annual Meeting in Minneapolis, MN (Oct 29 - Nov 3). This > year, the session is co-sponsored by Data and Information Systems (10E). > > In the previous two years, this session has proved to be exceedingly popular > and well attended, indicative of a critical groundswell of excitement and > interest within the ChemE community for data-driven methods and > applications in the physical, chemical, materials, and life sciences. We are also > delighted to announce that this year's session will be anchored by an invited > talk from Prof. David Sholl (Georgia Tech). > > We are currently soliciting abstracts for contributed talks, and if you or your > students/postdocs are interested in presenting in this session, we would be > excited to receive your submission through the online application portal. The > scope of the session is intentionally broad, concerning the generic applications > of data mining and machine learning for property prediction, molecular > understanding, and rational design. Details of the session and instructions for > abstract submission are provided below. The submission deadline is Monday, > April 17, i.e., it is rapidly coming up. > > We look forward to seeing you in Minneapolis! > > Kind Regards, > > Johannes Hachmann (University at Buffalo - SUNY) > Andrew Ferguson (University of Illinois Urbana-Champaign) > Diwakar Shukla (University of Illinois Urbana-Champaign) > > --- > > Data Mining and Machine Learning in Molecular Sciences > > https://aiche.confex.com/aiche/2017/webprogrampreliminary/Session35757.ht > ml > > Computational approaches to correlate, analyze, and understand large and > complex data sets are playing increasingly important roles in the physical, > chemical, and life sciences. This session solicits submissions pertaining to > methodological advances and applications of data mining and machine learning > methods, with particular emphasis on data-driven modeling and property > prediction, statistical inference, big data, and informatics. Topics of interest > include: algorithm development, inverse engineering, chemical property > prediction, genomics/proteomics/metabolomics, (virtual) high-throughput > screening, rational design, accelerated simulation, biomolecular folding, > reaction networks, and quantum chemistry. > > 1. Go to > https://aiche.confex.com/aiche/2017/webprogrampreliminary/Session35757.ht > ml. > 2. Click on the orange "Submit an Abstract to this Session" button at the > bottom of the page. > > > ----------------------------------------------------------------------------------------- > Dr. Johannes Hachmann > Assistant Professor > University at Buffalo, The State University of New York > Department of Chemical and Biological Engineering (CBE) > New York State Center of Excellence in Materials Informatics (CMI) > Computational and Data-Enabled Science and Engineering Program (CDSE) > 612 Furnas Hall > Buffalo, NY 14260 > www.cbe.buffalo.edu/hachmann > http://hachmannlab.cbe.buffalo.edu > ----------------------------------------------------------------------------------------- > From owner-chemistry@ccl.net Mon Apr 17 18:12:00 2017 From: "Fco. Javier Modrego Perez modrego- -unizar.es" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52751-170417180143-8482-p9OV9v4tbdKnryr8/Fyq1g(!)server.ccl.net> X-Original-From: "Fco. Javier Modrego Perez" Content-Type: multipart/alternative; boundary="Apple-Mail=_90E7B6B4-E7CF-419C-A047-79D3E7DE1F2A" Date: Tue, 18 Apr 2017 00:01:26 +0200 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: "Fco. Javier Modrego Perez" [modrego::unizar.es] --Apple-Mail=_90E7B6B4-E7CF-419C-A047-79D3E7DE1F2A Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Check the capabilities of Jmol http://jmol.sourceforge.net This is an excellent site which uses Jmol for teaching molecular = symmetry http://symmetry.otterbein.edu or for solid state http://crystals.otterbein.edu Best regards, J.Modrego > El 17 abr 2017, a las 16:35, Eduardo edulsa##quimica.ufpr.br = escribi=C3=B3: >=20 >=20 > Sent to CCL by: Eduardo [edulsa.-*-.quimica.ufpr.br] > Dear >=20 >=20 > I am looking for a GUI software, free preferably, that allow to show = to my students molecular symmetry elements in molecular structures. I = found, searching using google, a software produced by MolWave = (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild = molecular, restricting me to a 48 molecular data bank structure. >=20 > For use a command line program, there is as very robust software wrote = by S. Pachkovsky, that is very easy and useful, but unfortunately, there = is no GUI interface or output. >=20 >=20 > Thank you in advance for your attention >=20 >=20 > Eduardo >=20 >=20 > --=20 > Eduardo Lemos de Sa > Associated Professor at Chemistry Department > Universidade Federal do Parana > Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil > phone: +55(41)33613300 > fax : +55(41)33613186 > Voip Number: call to (41) 33613600 (listen to the message and > type 10531185) >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20=>=20>=20Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_90E7B6B4-E7CF-419C-A047-79D3E7DE1F2A Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Check the capabilities of Jmol http://jmol.sourceforge.net
This is = an excellent site which uses Jmol for teaching molecular = symmetry
http://symmetry.otterbein.edu

or for solid state
http://crystals.otterbein.edu


Best= regards,
J.Modrego




El 17 abr 2017, a las 16:35, = Eduardo edulsa##quimica.ufpr.br <owner-chemistry-*-ccl.net> escribi=C3=B3:


Sent to CCL by: Eduardo [edulsa.-*-.quimica.ufpr.br]
Dear


I am looking = for a GUI software, free preferably, that allow to show to my students = molecular symmetry elements in molecular structures. I found, searching = using google, a software produced by MolWave (3DMolSymm) but I am afraid = that it doesnot allow me to add or rebuild molecular, restricting me to = a 48 molecular data bank structure.

For use = a command line program, there is as very robust software wrote by S. = Pachkovsky, that is very easy and useful, but unfortunately, there is no = GUI interface or output.


Thank= you in advance for your attention


Eduardo


--
Eduardo Lemos de Sa
Associated Professor at = Chemistry Department
Universidade Federal do Parana
Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil
phone: +55(41)33613300
fax  : = +55(41)33613186
Voip Number: call to (41) 33613600 (listen = to the message and
type 10531185)



-=3D This is automatically = added to each message by the mailing script =3D-
To = recover the email address of the author of the message, please change
the strange characters on the top line to the -*- sign. You can = also
look up the X-Original-From: line in the mail = header.

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

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= --Apple-Mail=_90E7B6B4-E7CF-419C-A047-79D3E7DE1F2A-- From owner-chemistry@ccl.net Mon Apr 17 18:47:00 2017 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor[#]fluor.quimica.uniovi.es" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52752-170417180022-7386-wIPDuD3dEUowPwO3FMnNaA*_*server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Mon, 17 Apr 2017 23:38:08 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor++fluor.quimica.uniovi.es] On Mon, Apr 17, 2017 at 11:35:44AM -0300, Eduardo edulsa##quimica.ufpr.br wrote: > > Sent to CCL by: Eduardo [edulsa.~!~.quimica.ufpr.br] > Dear > > > I am looking for a GUI software, free preferably, that allow to show to > my students molecular symmetry elements in molecular structures. I > found, searching using google, a software produced by MolWave > (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild > molecular, restricting me to a 48 molecular data bank structure. > > For use a command line program, there is as very robust software wrote > by S. Pachkovsky, that is very easy and useful, but unfortunately, there > is no GUI interface or output. > > Eduardo Not a GUI, either, but maybe the next examples are of some use: Those plots are produced by an old F77 code, tessel, that can be pbtained from Tessel produces POVRay files that are rendered to obtain the final plot. A more recent version of the same family is 'escher' , but the symmetry part that interests you is yet to be included. Good luck, Vctor Luaa -- . . / `' \ /(o)(o)\ /`. \/ .'\ / '`'` \ | \'`'`/ | "De la cuna a la tumba es una escuela, por eso lo que llamas | |'`'`| | problemas son lecciones." \/`'`'`'\/ -- Facundo Cabral, Cuna ==(((==)))===================================+=========================== ! Dr.Vctor Luaa, in silico chemist & prof. ! ! Departamento de Qumica Fsica y Analtica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: Articles: git-hub: ORCID: 0000-0003-4585-4627; RID: H-2045-2015 From owner-chemistry@ccl.net Mon Apr 17 20:57:01 2017 From: "Cu Phung cphung++methodist.edu" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52753-170417205128-26150-tt01iU2RWqbiRrlSVhXWBg,,server.ccl.net> X-Original-From: "Cu Phung" Content-Type: multipart/mixed; boundary="=__PartB1881117.0__=" Date: Mon, 17 Apr 2017 20:51:19 -0400 Mime-Version: 1.0 Sent to CCL by: "Cu Phung" [cphung..methodist.edu] This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__PartB1881117.0__= Content-Type: multipart/alternative; boundary="=__PartB1881117.1__=" --=__PartB1881117.1__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Hi Eduardo, I found that WebMO is very useful to teach molecular symmetry. There is = the Windows, MacOS, IOS, and Android version of the software. You can = build the molecule and selected to cleanup with the idealized geometry. I = will also show all the symmetry elements (rotation axes, mirror planes, = etc...). The smartphone app is simple to use. Installing on a computer = requires a bit of work. Good Luck! Cu Phung Methodist University 5400 Ramsey St., Science Bldg. Fayetteville, NC 28311 (910) 630-7137 >>> "Eduardo edulsa##quimica.ufpr.br" 4/17/2017 = 10:35 AM >>> Sent to CCL by: Eduardo [edulsa.%a%.quimica.ufpr.br] Dear I am looking for a GUI software, free preferably, that allow to show to=20 my students molecular symmetry elements in molecular structures. I=20 found, searching using google, a software produced by MolWave=20 (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild=20 molecular, restricting me to a 48 molecular data bank structure. For use a command line program, there is as very robust software wrote=20 by S. Pachkovsky, that is very easy and useful, but unfortunately, = there=20 is no GUI interface or output. Thank you in advance for your attention Eduardo --=20 Eduardo Lemos de Sa Associated Professor at Chemistry Department Universidade Federal do Parana Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil phone: +55(41)33613300 fax : +55(41)33613186 Voip Number: call to (41) 33613600 (listen to the message and type 10531185) -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=__PartB1881117.1__= Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Content-Description: HTML =0A=0A=0A=0A
Hi Eduardo,
  I found that WebMO is very useful to teach molecular symmetry. = ; There is the Windows, MacOS, IOS, and Android version of the software.&nb= sp; You can build the molecule and selected to cleanup with the idealized = geometry.  I will also show all the symmetry elements (rotation axes, = mirror planes, etc...).  The smartphone app is simple to use.  = Installing on a computer requires a bit of work.

G= ood Luck!

Cu Phung
=0A
Methodist = University
=0A
5400 Ramsey St., Science Bldg.
=0A
Fayette= ville, NC 28311
=0A
(910) 630-7137

&= gt;>> "Eduardo edulsa##quimica.ufpr.br" <owner-chemistry%a%ccl.net&g= t; 4/17/2017 10:35 AM >>>

Sent to CCL by: Eduardo [edulsa.%a%.quimica.ufpr.br]
Dear


I am looking for a GUI software, free = preferably, that allow to show to
my students molecular = symmetry elements in molecular structures. I
found, searching = using google, a software produced by MolWave
(3DMolSymm) but I = am afraid that it doesnot allow me to add or rebuild
molecular, = restricting me to a 48 molecular data bank structure.

<= div>For use a command line program, there is as very robust software wrote =
by S. Pachkovsky, that is very easy and useful, but unfortunatel= y, there
is no GUI interface or output.


Thank you in advance for your attention


Eduardo


-- =
Eduardo Lemos de Sa
Associated Professor at Chemistry = Department
Universidade Federal do Parana
Dep. = Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil
phone: = +55(41)33613300
fax  : +55(41)33613186
Voip = Number: call to (41) 33613600 (listen to the message and
type = 10531185)



-=3D This = is automatically added to each message by the mailing script =3D-
To recover the email address of the author of the message, please = change
the strange characters on the top line to the %a% sign. You = can also

E-mail to subscribers: CHEMISTRY%a%ccl.net or = use:
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--=__PartB1881117.1__=-- --=__PartB1881117.0__=-- From owner-chemistry@ccl.net Mon Apr 17 22:53:00 2017 From: "Brian Skinn bskinn[a]alum.mit.edu" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52754-170417224734-26635-Y4sdxCil1+cgq6e7NzKvqw{:}server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=f403043c3f84b2a8be054d67ed79 Date: Mon, 17 Apr 2017 22:47:07 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn[*]alum.mit.edu] --f403043c3f84b2a8be054d67ed79 Content-Type: text/plain; charset=UTF-8 Eduardo, I particularly like VMD's molecular symmetry capabilities: http://www.ks.uiuc.edu/Research/vmd/ It's free and open source; it has a built-in tool for symmetry detection with attractive display of the symmetry elements (see screenshot at http://imgur.com/a/dRe0d); and it can load a wide variety of file formats, including .xyz and .cube. Good luck! -Brian On Mon, Apr 17, 2017 at 10:35 AM, Eduardo edulsa##quimica.ufpr.br < owner-chemistry*|*ccl.net> wrote: > > Sent to CCL by: Eduardo [edulsa.*|*.quimica.ufpr.br] > Dear > > > I am looking for a GUI software, free preferably, that allow to show to my > students molecular symmetry elements in molecular structures. I found, > searching using google, a software produced by MolWave (3DMolSymm) but I am > afraid that it doesnot allow me to add or rebuild molecular, restricting me > to a 48 molecular data bank structure. > > For use a command line program, there is as very robust software wrote by > S. Pachkovsky, that is very easy and useful, but unfortunately, there is no > GUI interface or output. > > > Thank you in advance for your attention > > > Eduardo > > > -- > Eduardo Lemos de Sa > Associated Professor at Chemistry Department > Universidade Federal do Parana > Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil > phone: +55(41)33613300 > fax : +55(41)33613186 > Voip Number: call to (41) 33613600 (listen to the message and > type 10531185)http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistr > y/announcements/conferences/> > > --f403043c3f84b2a8be054d67ed79 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Eduardo,

I particularly like VMD's = molecular symmetry capabilities:=C2=A0http://www.ks.uiuc.edu/Research/vmd/

It's free and open source; it has a built-in tool for symmetry detec= tion with attractive display of the symmetry elements (see screenshot at http://imgur.com/a/dRe0d); and it ca= n load a wide variety of file formats, including .xyz and .cube.
=

Good luck!

-Brian

On Mon, = Apr 17, 2017 at 10:35 AM, Eduardo edulsa##quimica.ufpr.br <owner-chemistry*|*ccl.net> wrote:=

Sent to CCL by: Eduardo [edulsa.*|*.quimica.ufpr.br]
Dear


I am looking for a GUI software, free preferably, that allow to show to my = students molecular symmetry elements in molecular structures. I found, sear= ching using google, a software produced by MolWave (3DMolSymm) but I am afr= aid that it doesnot allow me to add or rebuild molecular, restricting me to= a 48 molecular data bank structure.

For use a command line program, there is as very robust software wrote by S= . Pachkovsky, that is very easy and useful, but unfortunately, there is no = GUI interface or output.


Thank you in advance for your attention


Eduardo


--
Eduardo Lemos de Sa
Associated Professor at Chemistry Department
Universidade Federal do Parana
Dep. Quimica, P. Box 19081, 81531-990 Curitiba PR / Brazil
phone: +55(41)33613300
fax=C2=A0 : +55(41)33613186
Voip Number: call to (41) 33613600 (listen to the message and
type 10531185)



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--f403043c3f84b2a8be054d67ed79-- From owner-chemistry@ccl.net Mon Apr 17 23:27:01 2017 From: "William F. Polik polik[#]hope.edu" To: CCL Subject: CCL: Searching for a Graphical User Interface to teach molecular symmetry Message-Id: <-52755-170417211504-879-TxQ8Jv4549XWq0tezDndrw[*]server.ccl.net> X-Original-From: "William F. Polik" Content-Type: multipart/alternative; boundary="------------5977378560125AD7913EE18E" Date: Mon, 17 Apr 2017 21:14:55 -0400 MIME-Version: 1.0 Sent to CCL by: "William F. Polik" [polik _ hope.edu] This is a multi-part message in MIME format. --------------5977378560125AD7913EE18E Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Eduardo, WebMO does this. It allows you to build molecules, symmetrize nearly-symmetric molecules, display symmetry elements, and determine point groups. There is a web-based version of WebMO and also portable device (iOS and Android) versions, which do this for free! You don't even need to install anything; just visit the WebMO Working Demo at https://www.webmo.net/demo Be sure to checkout the Fragment Library, with examples of all the point groups. Will Polik On 4/17/17 10:35 AM, Eduardo edulsa##quimica.ufpr.br wrote: > > Sent to CCL by: Eduardo [edulsa._._.quimica.ufpr.br] > Dear > > > I am looking for a GUI software, free preferably, that allow to show > to my students molecular symmetry elements in molecular structures. I > found, searching using google, a software produced by MolWave > (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild > molecular, restricting me to a 48 molecular data bank structure. > > For use a command line program, there is as very robust software wrote > by S. Pachkovsky, that is very easy and useful, but unfortunately, > there is no GUI interface or output. > > > Thank you in advance for your attention > > > Eduardo > > -- ------------------------------------------------------------------------ Dr. William F. Polik Hofma Professor of Chemistry Associate Dean for Research and Scholarship Department of Chemistry Schaap Science Center 2122 Hope College 35 East 12th Street Holland, MI 49422-9000 USA polik_._hope.edu http://www.chem.hope.edu/~polik tel: (616) 395-7639 fax: (616) 395-7118 ------------------------------------------------------------------------ --------------5977378560125AD7913EE18E Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Eduardo,

WebMO does this.  It allows you to build molecules, symmetrize nearly-symmetric molecules, display symmetry elements, and determine point groups.

There is a web-based version of WebMO and also portable device (iOS and Android) versions, which do this for free!  You don't even need to install anything; just visit the WebMO Working Demo at
    https://www.webmo.net/demo
Be sure to checkout the Fragment Library, with examples of all the point groups.

Will Polik

On 4/17/17 10:35 AM, Eduardo edulsa##quimica.ufpr.br wrote:

Sent to CCL by: Eduardo [edulsa._._.quimica.ufpr.br]
Dear


I am looking for a GUI software, free preferably, that allow to show to my students molecular symmetry elements in molecular structures. I found, searching using google, a software produced by MolWave (3DMolSymm) but I am afraid that it doesnot allow me to add or rebuild molecular, restricting me to a 48 molecular data bank structure.

For use a command line program, there is as very robust software wrote by S. Pachkovsky, that is very easy and useful, but unfortunately, there is no GUI interface or output.


Thank you in advance for your attention


Eduardo



--
Dr. William F. Polik
Hofma Professor of Chemistry
Associate Dean for Research and Scholarship

Department of Chemistry
Schaap Science Center 2122
Hope College
35 East 12th Street
Holland, MI  49422-9000
USA

polik_._hope.edu
http://www.chem.hope.edu/~polik
tel: (616) 395-7639
fax: (616) 395-7118
--------------5977378560125AD7913EE18E--