NAMD QM/MM simulations

From: jing liang (jingliang2015_at_gmail.com)
Date: Thu Oct 15 2020 - 03:18:48 CDT

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Hi,

I would like to do a QM/MM simulation using Gaussian software for the QM
part. I have found the script run_gaussian.py which works as a wrapper.
I don't know where and how this script should be called within NAMD and
also what qm* Keywords could be used for Gaussian. Is there some
example/template for this NAMD-Gaussian simulations that you could
share?

Thanks!

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