[AMBER] Free energy using MMPBSA

From: shenna shearin <smsheari.gmail.com>
Date: Mon, 30 Aug 2010 07:12:35 -0700

Hello:

I am doing a free energy run using MMPBSA on a large system (~116,000
atoms). I notice that the more frames I use the lower the free energy term
gets. I tried running MMPBSA on 1 frame and 20 frames and the corresponding
free energy values were -138 kcal/mol and -134, respectively. Can someone
tell me what is the most amount of frames I should use to get a reasonable
free energy value?
-- 
Shenna
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 30 2010 - 07:30:06 PDT
Custom Search