AMBER Archive (2008)

Subject: AMBER: about QMMM output

From: linfu (linfu3200_at_mail.sioc.ac.cn)
Date: Thu Jul 03 2008 - 21:40:33 CDT

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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