[gmx-users] Re: server_for_Gaussian
schlesi at uni-mainz.de
Thu Feb 10 12:43:27 CET 2011
> 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>
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> 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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