TeraChem QMMM

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Wed Apr 03 2019 - 17:42:13 CDT

I have a copy of TeraChem and it does run significantly faster with GPUs for geometry optimization and SCF calculations. About 23x faster for me. I would like to try QMMM now with this. I have this python wrapper that should work with NAMD:

http://www.ks.uiuc.edu/Research/qmmm/Scripts/run_terachem.py

I don't have a lot of experience with python wrappers. Could someone tell me the parts that need to be changed in the script so it will get find my QMMM files and TeraChem?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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