[gmx-users] gromacs charges

quantix1 at gmx.de quantix1 at gmx.de
Fri Sep 27 17:15:23 CEST 2002

Dear Gromacs-Users,

I am completely new to Gromacs. Let's say, I'm still thinking about using
it. My first question is, how charges for non-standard amino acids or other
molecules are usually derived for the force field in Gromacs. Is there a
procedure which is considered to be standard and gives the most 
consistent results (like the HF/6-31G -> RESP for AMBER) ?
This should be enough before the weekend. Thanks in advance,


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