[gmx-users] PRODRG and partial charges

Erik Lindahl lindahl at stanford.edu
Thu Aug 14 01:25:01 CEST 2003


> One suggestion is to use PRODRG, another is to get partial charges from
> QM, and I've also read that QM charges are too big and should *not* be
> used. PRODRG offers both "full" and "partial"  charges, though I'm not
> sure what these mean exactly.

In general, QM charges are great provided they are derived by fitting 
electrostatic potentials (e.g. 'CHELPG' or 'Merz-Kollman' methods in 
Gaussian). Mulliken charges are usually slightly too large for good MD 



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