[AMBER] QM/MM/MD simulation

From: zengxitao <zengxitao.163.com>
Date: Fri, 15 Jan 2016 21:49:17 +0800 (CST)

Dear Dr. Case
I recently use Amber12 program for the QM/MM/MD simulation of a protein-ligand complex. Sometimes the program will interrupt as long as I specified a part of a residue as a part of QM region, while will not interrupt when specified whole residue. why is this so?
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Received on Fri Jan 15 2016 - 06:00:06 PST
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