On Thu, May 24, 2018, mish wrote:
>
> While doing QM/MM-GBSA in MM_PBSA.py, is the QM zone for each snapshot
> optimized before energy calculation or it just computes single-point energy?
The code just computes single-point energies.
....dac
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Received on Thu May 24 2018 - 05:00:07 PDT
