Hi, Professor David Case. Thank you so much for your reply.
Yulin
On Sat, Dec 8, 2012 at 10:03 PM, case <case.biomaps.rutgers.edu> wrote:
> On Sat, Dec 08, 2012, Yulin Huang wrote:
>
> > For thermodynamic integration, do corresponding same atoms in
> > ligand pairs need to have the same charge?
>
> No. For most changes of interest, corresponding atoms in V0 and V1 would
> in
> fact *not* have the same charge.
>
> > It seems that it may affect the energy calculation.
>
> Indeed.
>
> ...good luck...dac
>
>
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--
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 - 19:30:03 PST
