From: Ramin Ekhteiari <ramin_ekh.yahoo.com>
Date: Thu, 21 May 2015 05:46:09 +0000 (UTC)

Hi dears,
I have generatedĀ  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 appreciateĀ  for any advice.

AMBER mailing list
Received on Wed May 20 2015 - 23:00:02 PDT
Custom Search