On Sun, Nov 29, 2015, Balajee Ramachandran wrote:
>
> I have prepared the ligand and complex files in the form of .prmtop,
> .frcmod, .lib. Now, I would like to calculate free energies. I am bit
> confused while preparing the ante-MMPBSA module. Could you please let me
> know, how to prepare the files to execute MMPBSA.py.
You should be more specific in your questions. What did you try, and what
happened? Have you looked at tutorial A3? There is an entire chapter (Chap.
31) in the Amber manual that is devoted to this subject, and it contains many
examples. The mailing list can be a good tool to clear up specific problems,
and to help us improve the documentation. But this is not the proper forum
for very general questions like the one above.
....regards...dac
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Received on Sun Nov 29 2015 - 17:30:03 PST
