Hi dears,
I have generated around 10,000 conformations for a complex (bound-receptor) using MC simulation and now I attempt to perform MM-PBSA calculation to estimate binding-free energy of these conformations. Each of the conformations is in .PDB format, so I would be grateful if you advise me on how to carry this process. The big question is that whether I should convert them to trajectory format or not. If so, how can I do it.
I really appreciate for any advice.
Cheers,RS
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 20 2015 - 23:00:02 PDT
