Hi to everyone,
1. Is there any example of a 'simple' python script to compute energies
ect using OpenMM? What is the executable ? parmed.py ? There is no example
in the manual. Any papers?
2. Is the energy results of OpenMM comparable with MMPB(GB)SA? Can I use
them in order to double check MMGBSA results?
Thank you in advance,
Sofia V.
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Received on Tue Sep 22 2015 - 17:30:03 PDT
