[gmx-users] Re: Charge Parameterization
feenstra at chem.vu.nl
Thu Sep 18 08:56:01 CEST 2003
Lakshmi Padmavathi wrote:
> Dear Mr/Ms feenstra,
> thank you your reply for my question. if QM charges are not useful to the
> gromacs, how can we create charges for new residues?
> could you give the suggestion. i calculated charges from gamess.
You can adjust gamess-derived charges to be in the same range as those
you see in the standard building blocks (e.g. from the .rtp file), for
similar chemical groups.
Otherwise, you should check the papers on force-field parametrization
of the Gromos forcefield, by the groups of Wilfred van Gunsteren (Zuerich)
and Alan Mark (Groningen).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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