partial charges for organic ligands

From: Francesco Pietra (
Date: Sat Mar 26 2011 - 11:45:26 CDT

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.
francesco pietra

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