Dear AMBER USERS,
I have completed two solvent explicit simulations for two possible conformations of my protein. In order to know which one is more stable, I need to compute the total potential energy form my protein without solvent. I believe the process_mdout.pl can extract total potential energy for the whole system including solvent. (Please correct me if I am wrong.) Can anybody give me some hint on how to calculate total potential energy for only the protein chains? Thanks a lot.
Regards,
Jingyuan
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Received on Tue Sep 21 2010 - 07:00:04 PDT
