[AMBER] For TI do corresponding same atoms in ligand pairs need to have the same charge

From: Yulin Huang <yulinhuang2007.gmail.com>
Date: Sat, 8 Dec 2012 15:15:34 -0500

Dear Amber community,
         Thank you so much for your previous help.
         For thermodynamic integration, do corresponding same atoms in
ligand pairs need to have the same charge?
It seems that it may affect the energy calculation.

Many thanks in advance.

-- 
Yulin "Joyce" Huang
Ph.D Candidate
Computational Chemistry (CADD)
Advisor: Dr. Robert C. Rizzo
State University of New York at Stony Brook
Stony Brook NY,11790
Office: (631)632-8519
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Received on Sat Dec 08 2012 - 12:30:02 PST