[gmx-users] PRODRG and partial charges

[Erik Lindahl]

>
Hi,

> 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 
results...

Cheers,

Erik