Dear AMBER community!
I have question about QMMM output. for example QM part use PM3
In the output there is a energy term called PM3ESCF.
Does PM3ESCF(ligand) = E<QM(ligand)>+E<QM(ligand)/MM(water+protein)> ?
if the ligand has no covalent bond with protein and QM part is ligand.
Thank you in advance!
Best Regards,
Lin
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Received on Sun Jul 06 2008 - 06:07:39 PDT
