From owner-chemistry@ccl.net Mon May 17 01:53:00 2010 From: "Roy Jensen JensenRH:MacEwan.ca" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41867-100517001418-20685-2Eoq11JL2Tz8fvtKMoZ9kg(_)server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 16 May 2010 21:41:04 -0600 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca] All I am new to GAMESS (very familiar with Gaussian) and will be teaching an undergraduate course this fall using GAMESS. I am looking for recommendations on a _functional_ and _user friendly_ GUI for GAMESS. The GUI must be able to write input files and interpret output files. Thanks, Dr. Roy Jensen (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------= =A4 Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915 From owner-chemistry@ccl.net Mon May 17 04:24:01 2010 From: "Soren Eustis soreneustis ~ gmail.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41868-100517042246-11164-/zmOHwQPTyeaRAKpxtYi7A .. server.ccl.net> X-Original-From: Soren Eustis Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes Date: Mon, 17 May 2010 10:23:24 +0200 Mime-Version: 1.0 (iPhone Mail 7E18) Sent to CCL by: Soren Eustis [soreneustis .. gmail.com] I am partial to chemcraft (chemcraftprog.org) Soren On 17.05.2010, at 05:41, "Roy Jensen JensenRH:MacEwan.ca" = wrote: > > Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca] > All > > I am new to GAMESS (very familiar with Gaussian) and will be teaching > an undergraduate course this fall using GAMESS. I am looking for > recommendations on a _functional_ and _user friendly_ GUI for GAMESS. > The GUI must be able to write input files and interpret output files. > > Thanks, > Dr. Roy Jensen > (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)----------------------------------------= -=C2=A4 > Chemistry, Grant MacEwan University > Room 5-172J, 10700-104 Avenue > Edmonton, AB T5J 4S2 > 780.633.3915 > > > > - This is automatically added to each message by the mailing script =3D-= > To recover the email address of the author of the message, please =20 > change> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/> > From owner-chemistry@ccl.net Mon May 17 04:58:00 2010 From: "zborowsk#chemia.uj.edu.pl" To: CCL Subject: CCL: GAR2PED Message-Id: <-41869-100516052927-12720-16wVILViOUP8pmZScsGJ0g[#]server.ccl.net> X-Original-From: zborowsk###chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Sun, 16 May 2010 10:51:22 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: zborowsk^^chemia.uj.edu.pl > > Sent to CCL by: "partha kundu" [partha1kundu+*+yahoo.com] > Dear all, > I have installed GAR2PED software in my computer. According to the readme > file I am typing the command pullarc . But it is saying "-bash: > pullarc: command not found". Please suggest me what to do. in order to execute program in linux/unix you must to add ./ at the beginning in your case ./pullarc And check if the status of the pullarc file is enable executing, if not change this using the chmod command > Thanks in advance. > Partha.> > > -- Krzysztof K. Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk- -chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk From owner-chemistry@ccl.net Mon May 17 05:57:00 2010 From: "partha kundu partha1kundu#yahoo.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41870-100517034350-7519-n7GvuWHlafkbL+ZVFjvEpw**server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary="0-1208929143-1274078583=:18642" Date: Mon, 17 May 2010 12:13:03 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu###yahoo.com] --0-1208929143-1274078583=:18642 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Jensen, You can use Avogadro which will do all the jobs you require.=20 regards. Partha. --- On Mon, 17/5/10, Roy Jensen JensenRH:MacEwan.ca wrote: > From: Roy Jensen JensenRH:MacEwan.ca Subject: CCL:G: GAMESS GUI -- suggestions? To: "Kundu, Partha Pratim " Date: Monday, 17 May, 2010, 9:11 AM Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca] All I am new to GAMESS (very familiar with Gaussian) and will be teaching an undergraduate course this fall using GAMESS. I am looking for recommendations on a _functional_ and _user friendly_ GUI for GAMESS. The GUI must be able to write input files and interpret output files. Thanks, Dr. Roy Jensen (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------= =A4 Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB=A0 =A0 T5J 4S2 780.633.3915 -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=0A=0A --0-1208929143-1274078583=:18642 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Jensen,
You can use Avogadro which wi= ll do all the jobs you require.
regards.
Partha.

--- On Mo= n, 17/5/10, Roy Jensen JensenRH:MacEwan.ca <owner-chemistry/a\ccl.net&g= t; wrote:

From: Roy Jensen JensenRH= :MacEwan.ca <owner-chemistry/a\ccl.net>
Subject: CCL:G: GAMESS GUI -= - suggestions?
To: "Kundu, Partha Pratim " <partha1kundu/a\yaho= o.com>
Date: Monday, 17 May, 2010, 9:11 AM


Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca]
All

= I am new to GAMESS (very familiar with Gaussian) and will be teaching
an= undergraduate course this fall using GAMESS. I am looking for
recommend= ations on a _functional_ and _user friendly_ GUI for GAMESS.
The GUI mus= t be able to write input files and interpret output files.

Thanks,
D= r. Roy Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)--------------------------= ---------------=A4
Chemistry, Grant MacEwan University
Room 5-172J,= 10700-104 Avenue
Edmonton, AB    T5J 4S2
780.633.3915


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--0-1208929143-1274078583=:18642-- From owner-chemistry@ccl.net Mon May 17 08:11:00 2010 From: "Daniil Bratashov dn2010*gmail.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41871-100517041247-20403-kecOJ/JMXe/AH/MruxudiA]|[server.ccl.net> X-Original-From: Daniil Bratashov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Mon, 17 May 2010 11:08:23 +0400 Mime-Version: 1.0 Sent to CCL by: Daniil Bratashov [dn2010+/-gmail.com] On Sun, 16 May 2010 21:41:04 -0600 "Roy Jensen JensenRH:MacEwan.ca" wrote: > I am new to GAMESS (very familiar with Gaussian) and will be teaching > an undergraduate course this fall using GAMESS. I am looking for > recommendations on a _functional_ and _user friendly_ GUI for GAMESS. > The GUI must be able to write input files and interpret output files. avogadro http://avogadro.openmolecules.net/wiki/Main_Page wxMacMolPlt (I recommend it):http://www.scl.ameslab.gov/~brett/MacMolPlt/ gabedit http://gabedit.sourceforge.net/ ccp1gui http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/ For using wxmacmolplt with pcgamess/firefly there is a short tutorial: http://amor.cms.hu-berlin.de/~checinsm/docs/PCG-Tutorial-Usage.pdf WBR, Daniil Bratashov. From owner-chemistry@ccl.net Mon May 17 08:54:00 2010 From: "Andreas Klamt klamt^_^cosmologic.de" To: CCL Subject: CCL: Binding Enthalpy in vacuum and solvent Message-Id: <-41872-100517063348-9871-UtyzUR6SapzlwoxqiAFInA*o*server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 17 May 2010 11:53:56 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de] Dear CCG1 (quite a strange name ;-) ), I think that the technical answers given here so far are somewhat misleading. Let me make the following points: 1) It is right, that anion-cation complexation energies may result in gas to polar solvent differences of several hundred kcal/mol. This is just due to the enormously high energies of these isolated ions in the gasphase. But in order to achieve a difference of 800 kcal/mol as you constructed you probably require either tripply charged ions or unrealistically small solvation radii. 2) The splitting of dG_solvation as taken from the IUPAC definition is rather arbitrary. Please also note that they are talking about the Gibbs free energy, while you are writing about the enthalpy. Most implicit solvation models just consider the Gibbs free energy. To my best knowledge only COSMO-RS considers both, G and H. 3) Do not trust any implicit solvation model for bare transition metal solvation. The models are not parametrized for these extreme cases. Usually no reliable radii are available, and even more they do not take into account any of the various orbital interactions which often appear for nearest neighbor interactions with transition metal atoms. To my best knowledge the only practical way to treat solvation of transition metals is to take the first solvation shell explicitly into accoun in the QM calculation, and to consider this cluster in a contiuuum solvation model. Hope this helps Andreas Comp Chem Group compchemgroup1^gmail.com schrieb: > Sent to CCL by: "Comp Chem Group " [compchemgroup1 a gmail.com] > Dear All, > By surveying on "Interaction Enthalpy" of transition metal complex in vacuum and solvent (PCM or other model), I found in all cases that the enthalpy change in vacuum is larger than that solvent. For example, if delta H in vacuum= -1000 kcal/mol, in solvent= -200 kcal/mol. Could anyone explain why? > Regards, > CCG1> > > > From owner-chemistry@ccl.net Mon May 17 09:29:00 2010 From: "David Watson dewatson!A!olemiss.edu" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41873-100517090137-27353-WDkPbahUhko+qyysdXN49g:-:server.ccl.net> X-Original-From: David Watson Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 17 May 2010 08:01:27 -0500 Mime-Version: 1.0 (Apple Message framework v1078) Sent to CCL by: David Watson [dewatson-$-olemiss.edu] You may find the following blog edifying: http://molecularmodelingbasics.blogspot.com/ On May 16, 2010, at 10:41 PM, Roy Jensen JensenRH:MacEwan.ca wrote: >=20 > Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca] > All >=20 > I am new to GAMESS (very familiar with Gaussian) and will be teaching > an undergraduate course this fall using GAMESS. I am looking for > recommendations on a _functional_ and _user friendly_ GUI for GAMESS. > The GUI must be able to write input files and interpret output files. >=20 > Thanks, > Dr. Roy Jensen > (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)----------------------------------------= -=A4 > Chemistry, Grant MacEwan University > Room 5-172J, 10700-104 Avenue > Edmonton, AB T5J 4S2 > 780.633.3915 >=20 >=20 >=20 > - 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>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 From owner-chemistry@ccl.net Mon May 17 10:03:00 2010 From: "G. Gopakumar scschem^gmail.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41874-100517034003-2593-xBBwPnn+gjcOCqifGi3PHQ-x-server.ccl.net> X-Original-From: "G. Gopakumar" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Mon, 17 May 2010 08:38:49 +0200 Mime-Version: 1.0 Sent to CCL by: "G. Gopakumar" [scschem^_^gmail.com] Try Gabedit http://sites.google.com/site/allouchear/Home/gabedit You can also see a list of graphical programs from the GAMESS website below http://www.msg.ameslab.gov/graphics/other.html best wishes -Gopakumar On Sun, 2010-05-16 at 21:41 -0600, Roy Jensen JensenRH:MacEwan.ca wrote: > Sent to CCL by: Roy Jensen [JensenRH[a]MacEwan.ca] > All > > I am new to GAMESS (very familiar with Gaussian) and will be teaching > an undergraduate course this fall using GAMESS. I am looking for > recommendations on a _functional_ and _user friendly_ GUI for GAMESS. > The GUI must be able to write input files and interpret output files. > > Thanks, > Dr. Roy Jensen > (==========)-----------------------------------------ยค > Chemistry, Grant MacEwan University > Room 5-172J, 10700-104 Avenue > Edmonton, AB T5J 4S2 > 780.633.3915> > From owner-chemistry@ccl.net Mon May 17 10:38:00 2010 From: "Jerome Kieffer jerome.Kieffer**terre-adelie.org" To: CCL Subject: CCL: Hints for computer purchasing Message-Id: <-41875-100517020845-22216-x79Shsx3s/vXY0mgLfzaIQ^server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 17 May 2010 08:08:35 +0200 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer-*-terre-adelie.org] On Fri, 14 May 2010 07:18:04 -0700 (PDT) "Joseph Han jhh3851-#-yahoo.com" wrote: >=20 > Sent to CCL by: Joseph Han [jhh3851|-|yahoo.com] > Vincent, >=20 > You're idea seems reasonable, but another option may be to look at a sing= le quad-socket AMD system. I believe that one can get a quad-socket 8-core= chip systems with 32 GB RAM for about $6000. The net result is still 32-c= ores and 32 GB RAM; however, it's all in a single system which means less m= aintenance, the ability to run shared memory applications on all 32 cores o= r a single application using 32 GB RAM, and less power and cooling (est. 60= 0 W). Plus, one can later upgrade to 12 core chips for 48 cores in a singl= e system. You are very optimistic ... the Dell T7500 (with dual quad Xeon) comes already with a 1200W power supply. --=20 J=E9r=F4me KIEFFER =20 http://www.terre-adelie.org From owner-chemistry@ccl.net Mon May 17 11:13:01 2010 From: "John john\a/ccdc.cam.ac.uk" To: CCL Subject: CCL: Help with halogen bonding Message-Id: <-41876-100514122918-4624-oj7Mg8XXulgAHnqT96mKKw_+_server.ccl.net> X-Original-From: "John" Content-Language: en-gb Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 May 2010 16:57:54 +0100 MIME-Version: 1.0 Sent to CCL by: "John" [john .. ccdc.cam.ac.uk] Dear Maria, I don't know the answer to your question. However there are several resources I can point you to. For literature on this matter you could try searching our WebCite literature database, under the category "Hydrogen bonding and Other Interactions" http://www.ccdc.cam.ac.uk/free_services/webcite/ This database tries to encompass those papers that make use of the Cambridge Structural Database, http://www.ccdc.cam.ac.uk/products/csd/ If you wish to carry out your own investigation of experimentally determined halogen interactions then the Isostar module of the Cambridge Structural Database System may be of interest to you. Isostar is a knowledge base of molecular interactions in small molecule and protein//ligand crystal structures and the type of interactions you are interested in will be represented. http://www.ccdc.cam.ac.uk/products/csd_system/isostar/ Please feel free to contact admin : ccdc.cam.ac.uk for further information. Your organisation may already have access to the database and to Mogul and, if so, we can tell you who you should contact. Regards John -----Original Message----- > From: owner-chemistry+ccdc-announce==ccdc.cam.ac.uk : ccl.net [mailto:owner-chemistry+ccdc-announce==ccdc.cam.ac.uk : ccl.net] On Behalf Of Mariya al-Rashida maria_al_rashida(!)hotmail.com Sent: 14 May 2010 08:28 To: Rutland, Anne Subject: CCL: Help with halogen bonding Sent to CCL by: "Mariya al-Rashida" [maria_al_rashida~!~hotmail.com] Hello everyone Im currently investigating crystal structures of some organic halogen compounds. I'm pretty sure i've come across some "Halogen Bonds" [haolgen bonds are non covalent interactions C-X...Y where X = halogen acting as lewis acceptor and Y = N or O acting lewis base]. What i know from literature, both exp and theoretical is that these interactions are found at distances equal to or slightly shorter than sum of van der wall radii. Whereas i'm getting these interactions at distance which is equal to sum of van der wall radii + 0.1. Does this still count as a halogen bond ??? Or should it be rather a weak type of haolgen bonding? Also does anyone know of any relavent theoretical literature for halogen bonding Your comments will be highly apreciated Mariiyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtLEGAL NOTICE Unless expressly stated otherwise, information contained in this message is confidential. If this message is not intended for you, please inform postmaster : ccdc.cam.ac.uk and delete the message. The Cambridge Crystallographic Data Centre is a company Limited by Guarantee and a Registered Charity. Registered in England No. 2155347 Registered Charity No. 800579 Registered office 12 Union Road, Cambridge CB2 1EZ. From owner-chemistry@ccl.net Mon May 17 11:48:00 2010 From: "Jason Swails jason.swails[a]gmail.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41877-100517094430-29087-oFUubBI8b8HYIDholY4Ciw*_*server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=0016e68ee8fcd186330486ca6b9e Date: Mon, 17 May 2010 09:44:16 -0400 MIME-Version: 1.0 Sent to CCL by: Jason Swails [jason.swails(_)gmail.com] --0016e68ee8fcd186330486ca6b9e Content-Type: text/plain; charset=ISO-8859-1 I recommend gabedit, as it is compatible with many flavors of ab-initio programs (molcas, molpro, gamess, gaussian, qchem, mpqc {open source}, and mopac I believe). Gabedit, itself, is also open source. All the best, Jason On Mon, May 17, 2010 at 3:08 AM, Daniil Bratashov dn2010*gmail.com < owner-chemistry|-|ccl.net> wrote: > > Sent to CCL by: Daniil Bratashov [dn2010+/-gmail.com] > On Sun, 16 May 2010 21:41:04 -0600 > "Roy Jensen JensenRH:MacEwan.ca" wrote: > > > I am new to GAMESS (very familiar with Gaussian) and will be teaching > > an undergraduate course this fall using GAMESS. I am looking for > > recommendations on a _functional_ and _user friendly_ GUI for GAMESS. > > The GUI must be able to write input files and interpret output files. > > avogadro http://avogadro.openmolecules.net/wiki/Main_Page > wxMacMolPlt (I recommend it):http://www.scl.ameslab.gov/~brett/MacMolPlt/ > gabedit http://gabedit.sourceforge.net/ > ccp1gui http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/ > > For using wxmacmolplt with pcgamess/firefly there is a short tutorial: > http://amor.cms.hu-berlin.de/~checinsm/docs/PCG-Tutorial-Usage.pdf > > WBR, Daniil Bratashov.> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --0016e68ee8fcd186330486ca6b9e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I recommend gabedit, as it is compatible with many flavors of ab-initio pro= grams (molcas, molpro, gamess, gaussian, qchem, mpqc {open source}, and mop= ac I believe).=A0 Gabedit, itself, is also open source.

All the best= ,
Jason

On Mon, May 17, 2010 at 3:08 AM, Da= niil Bratashov dn2010*gmail.com <owner-chemistry|-|ccl= .net> wrote:

Sent to CCL by: Daniil Bratashov [dn2010+/-gmail.com]
On Sun, 16 May 2010 21:41:04 -0600
"Roy Jensen JensenRH:MacEwan.ca" <owner-chem= istry~~ccl.net> wrote:<= br>
> I am new to GAMESS (very familiar with Gaussia= n) and will be teaching
> an undergraduate course this fall using GAMESS. I am looking for
> recommendations on a _functional_ and _user friendly_ GUI for GAMESS.<= br> > The GUI must be able to write input files and interpret output files.<= br>
avogadro http://avogadro.openmolecules.net/wiki/Main_Page
wxMacMolPlt (I recommend it):http://www.scl.ameslab.gov/~brett/MacMolPlt/=
gabedit http:= //gabedit.sourceforge.net/
ccp1gui http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/

For using wxmacmolplt with pcgamess/firefly there is a short tutorial:
http://amor.cms.hu-berlin.de/~checinsm/docs/PCG-Tut= orial-Usage.pdf

WBR, Daniil Bratashov.



-=3D This is automatically added to each message by the mailing script =3D-=
look up the X-Original-From: line in the mail heade= r.




--
Jason M. Sw= ails
Quantum Theory Project,
University of Florida
Ph.D. Graduate = Student
352-392-4032
--0016e68ee8fcd186330486ca6b9e-- From owner-chemistry@ccl.net Mon May 17 12:23:00 2010 From: "Alexander Hoepker achoepker]=[gmail.com" To: CCL Subject: CCL:G: GAMESS GUI -- suggestions? Message-Id: <-41878-100517102932-11702-NNcuKTMm5Hn6Q/U/s6rWsg*|*server.ccl.net> X-Original-From: Alexander Hoepker Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 17 May 2010 09:34:27 -0400 MIME-Version: 1.0 Sent to CCL by: Alexander Hoepker [achoepker-#-gmail.com] Dear Daniil, I can only recommend WebMO. It works with Gaussian and Gamess and is able to modify input files. Alex On Mon, May 17, 2010 at 3:08 AM, Daniil Bratashov dn2010*gmail.com wrote: > > Sent to CCL by: Daniil Bratashov [dn2010+/-gmail.com] > On Sun, 16 May 2010 21:41:04 -0600 > "Roy Jensen JensenRH:MacEwan.ca" wrote: > >> I am new to GAMESS (very familiar with Gaussian) and will be teaching >> an undergraduate course this fall using GAMESS. I am looking for >> recommendations on a _functional_ and _user friendly_ GUI for GAMESS. >> The GUI must be able to write input files and interpret output files. > > avogadro http://avogadro.openmolecules.net/wiki/Main_Page > wxMacMolPlt (I recommend it):http://www.scl.ameslab.gov/~brett/MacMolPlt/ > gabedit http://gabedit.sourceforge.net/ > ccp1gui http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/ > > For using wxmacmolplt with pcgamess/firefly there is a short tutorial: > http://amor.cms.hu-berlin.de/~checinsm/docs/PCG-Tutorial-Usage.pdf > > WBR, Daniil Bratashov. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > >