QM/MM Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Sun Nov 04 2018 - 12:59:51 CST

  A bit of an ignorant question, but does anyone know if it's possible with the NAMD QM/MM to use different theories with different atoms in the QM region? I ask because I have a divalent copper ion, 12 water molecules, and four histidine sidechains in my QM region. MP2 or HF is taking a very long time to complete just one step. ORCA doesn't have PM7. I am using MOPAC's PM7, but I'm not sure when we'll be able to open mopac output files in VMD to view the orbitals. So, with ORCA QM/MM, can I maybe use PM3 for the waters and histidines, and assign copper with MP2 or HF in the same run? Or would that be bad to use different levels of theory in the same region? Thanks!

Kelly L. McGuire

PhD Scholar


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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