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.
See
http://q4md-forcefieldtools.org/RED/
and R.E.D. Server as well
http://q4md-forcefieldtools.org/REDS/
with Tutorials .
http://q4md-forcefieldtools.org/Tutorial/
regards, Francois
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Received on Fri Oct 16 2009 - 12:30:03 PDT
