[gmx-users] Re: Charge Parameterization

[Anton Feenstra]

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).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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