Hi,
I understand that ligand partial charges (either resp or am1-bcc) are
obtained after geometry optimization from a given initial ligand
conformation, say, from crystal structure. My confusion here is that since
partial charges depend on ligand conformation, would that be incorrect if I
load the initial ligand conformation and the partial charges calculated from
the optimized conformation for the preparation of prmtop/inpcrd files?
Thanks,
-DX
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Received on Sun Jun 29 2008 - 06:07:31 PDT
