Dear Amber Community,
I am using MCPB.py program to generate parameters for the zinc ion
coordinated by two His, Glu and water. I was wondering is there a way to
restrain partial charges on the water molecule during the RESP charge
fitting procedure to the values found in AMBER ff? Reason is that I
would like to apply hybrid bonded-nonbonded model for the zinc ion
(bonded parameters for amino acids coordinating the zinc ion and
nonbonded ones for other (water) ligands).
All best,
Antonija
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Received on Tue Nov 14 2017 - 08:30:04 PST
