Re: partial charges for organic ligands

From: Branko (
Date: Sat Mar 26 2011 - 12:42:32 CDT

Gasteiger and OPLS charges are common. If you want something more
sophisticated charges for ligand and close surroundings only, you can
calculated it for initial state on semiempirical level (single point
calculations) by using, for example, PM6 and/or PM6-DH2 that account for
noncovalent interaction.


On 3/26/2011 5:45 PM, Francesco Pietra wrote:
> Hello:
> Is it any experience with partial charges of different origin for
> non-covalently-bound paired-electrons ligands of proteins (ff charmm
> with namd)? To minimize efforts (since I am not using paratool), I am
> starting with AM1-BCC partial charges for an ensemble in explicit
> membrane-water. The system reaches npt stability nicely. However, I
> wonder whether it is already known that other types of charges for the
> organic molecule may better approximate reality.
> thanks
> francesco pietra
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