AMBER Archive (2009)

Subject: Re: [AMBER] AMBER FF and NAMD

From: FyD (
Date: Fri Oct 16 2009 - 14:19:13 CDT

Dear Stefano,

> Ok the right force field to use is GLYCAM but...
> The problem is that heparine like molecule are FULL of charges
> sulphated group,...and even glycam,...
> 1) I have no a gaussian licence, I'll try to calculate RESP charges
> with gamess.
> My first question is possible to do so?

You can use the R.E.D. tools to derive RESP or ESP charges using the
Gaussian, PC-GAMESS, GAMESS-US or WinGAMESS progam under
Windows/Cygwin, Mac or UNIX for the QM part of the job and the RESP
program for charge fitting.

and R.E.D. Server as well

with Tutorials @

regards, Francois

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