[gmx-users] Re: charges

[David van der Spoel]

On Mon, 2002-10-21 at 09:20, Christoph Freudenberger wrote:
> Erik Lindahl wrote:
> > The nice thing with gaussian is that newer versions allow you to just 
> > enter a set cartesian coordinates and the number of electrons for each 
> > atom, and then it can either optimize the structure or just derive 
> > partial charges (e.g. with CHELPG).
> The standart method of gaussian for calculating charges (Mulliken) is
> known to be quite bad.
> Which one should be used to produce relieable results for MD?
Pop=mk
this does a Merz-Kollman analysis, doing a fit of the charges to the
potential energy surface. Note though that there are even better schemes
around, e.g.:
@Article{Sigfridsson1998,
  author =       {E. Sigfridsson, U. Ryde},
  title =        {Comparison of methods for deriving atomic charges from
the electrostatic potential and moments},
  journal =      {J. Comp. Chem.},
  year =         1998,
  volume =       19,
  pages =        {377--395},
}


> 
> -- 
> Christoph Freudenberger
> Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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