feenstra at chem.vu.nl
Tue Oct 28 09:01:11 CET 2003
John Kerrigan wrote:
> Hi Corina,
> Try using RHF/6-31G* charges computed using the CHelpG method in Gaussian.
> The ChelpG ESP charge method was developed to address the issue of
> change of charge with change in conformation.
But do keep in mind that during the simulation in Gromacs, charges
will *not* change - they remain as you put them in the .top/.itp files.
(I hope this was obvious for everyone, but I thought it is better to be sure.)
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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