[AMBER] Problem with MMPBSA.py

From: Rajeswari A. <rajeswari.biotech.gmail.com>
Date: Tue, 8 Jul 2014 19:37:03 +0530

Dear Amber developers,

I am running MMPBSA.py version 12 (AMBER12 + Ambertools12). However, when I
use PBSA solver in sander, the EPB term vary significantly with that of a
run that used mmpbsa_py_energy, for the same trajectory.

For example EPB is -2109.0597 with mmpbsa_py_energy and -41.7154 with
sander.

Which one is better to use? 

-- 
Rajeswari A,
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 08 2014 - 07:30:03 PDT
Custom Search