[AMBER] Different MMPBSA results in the use of sander and pmemd

From: ǧǧѰ <qianyuqianxun88.gmail.com>
Date: Mon, 9 Sep 2013 17:49:35 +0800

Hi,everyone

I have used MMPBSA.py to calculate the binding erergy of a complex which
includes a protein and a ligand .For a same complex,I use the same
inputfilein sander and
pmemd programme at the equilibrium stage.Then I use the mdcrd file to begin
MMPBSA. But the results of GB are quite different. The difference value is
22 kcal/mol.
Have you met this question? I have several questions
1, the process which i use is right?
2, what is the reason of the D-value?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 09 2013 - 03:00:02 PDT
Custom Search