Hello,
I have a relatively good resolution on a protein-ligand structure and would
like to be able to run an MMPBSA calculation on only this.
I was going to treat it as a single frame in MD to try to do this but have
not had much success.
I wondered if anyone could direct me to a tutorial on a similar topic.
I have looked a few tutorials and tried to adapt it but without much
success, my biggest issue is what to input as the -y flag in the MMPBSA.py
command
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section2.htm
Many thanks
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Received on Thu Mar 07 2019 - 07:00:05 PST
