[gmx-users] Re: server_for_Gaussian
diego.enry at gmail.com
Thu Feb 10 16:06:04 CET 2011
You can benefit from the WebMO server. It will not run very
"expensive" jobs but is a handy !
Support for Gamess 1999+, Gaussian 94/98/03/09, MolPro 2002/2006/2009,
Mopac 7/93/200X, NWChem 4/5, PQS 3.3, PSI 3+, QChem 2/3, and Tinker
On Thu, Feb 10, 2011 at 12:43 PM, Thomas Schlesier <schlesi at uni-mainz.de> wrote:
>> Message: 2
>> Date: Thu, 10 Feb 2011 16:10:45 +0530
>> From: shahid nayeem<msnayeem at gmail.com>
>> Subject: [gmx-users] server_for_Gaussian
>> To: Discussion list for GROMACS users<gmx-users at gromacs.org>
>> <AANLkTi=tnoDNjPAsYL_GAOGC-iHFvAXQ=dYi17=wBrvM at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>> Dear All
>> If any one is aware of a server on which one can upload job for
>> running Gaussian, Please let me know. This I need to modify charges in
>> the topology file created by ProDrg server.
>> Shahid Nayeem
> here is one:
> you can also directly calculated there resp charges. But if you use resp
> charges, it would be better to also change the force-field (since
> gromos-ff's are for their empirical charges and not resp-charges).
> you could use for example amber's gaff force-field, which uses resp charges.
> see amber/gaff page for more information.
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.
/home/temp @ Ecole Normale Superieure de Cachan, France
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