Message: 2
Date: Thu, 10 Feb 2011 16:10:45 +0530
From: shahid nayeem<[email protected]>
Subject: [gmx-users] server_for_Gaussian
To: Discussion list for GROMACS users<[email protected]>
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<[email protected]>
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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:
http://q4md-forcefieldtools.org/REDS/
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.
greetings
thomas
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