From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Mon Apr 22 2019 - 00:19:09 CDT
I know how to get enthalpies from a QM frequency calculation. But how would I get enthalpies from a QMMM simulation where a frequency calculation is not used because it is not computationally feasible during a QMMM simulation? I am basically looking for the enthalpy before my copper atom binds in a protein and the enthalpy after it binds, and then get the enthalpy of reaction.
Kelly L. McGuire
Department of Physiology and Developmental Biology
Brigham Young University
Provo, UT 84602
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