Enthalpy Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Mon Apr 22 2019 - 00:19:09 CDT

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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

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

• Next message: Mikhail Suyetin: "Umbrella Sampling in PLUMED + NAMD"
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