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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Received on Sat Dec 08 2012 - 19:30:03 PST
