[gmx-users] [Fwd: charge groups - short question]

[Anton Feenstra]

Ruben Martinez Buey wrote:
>>Hi all,
> 
> 
> what about GROMOS96 topologies with Gasteiger charges?
> Do you think is ti possible as well?
> Thanks a lot,

I'm not sure what you mean. Replacing the Gromos96 charges of
the building blocks and molecules of the forcefield is a bad
idea. All parameters have been optimized concertedly, so if
you change charges you need to re-adjust e.g. the lennard-jones
parameters.

But, if you built a new Gromos96 topology for your molecule,
taking Gasteiger charges is probably a good first bet (though
I don't know if Gasteiger would be the best method).

-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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