Re: [AMBER] errors of energy decomposition

From: Amor San Juan <>
Date: Tue, 20 Jul 2010 23:58:36 -0700 (PDT)

This suggestion I give will not be a straighforward solution, but when you decide to do it you will be satisfied and perhaps be happy.

Use MMPBSA.PY module instead of the you are currently using. The is a mmpbsa written in python language and its developer has made it possible to have detailed output logs in critical steps done while running mmpbsa. In this way, it gives efficiency to know at what step while running mmpbsa does error occur and be able to fix it.


--- On Wed, 21/7/10, fancy2012 <> wrote:

From: fancy2012 <>
Subject: [AMBER] errors of energy decomposition
To: "AMBER Mailing List" <>
Date: Wednesday, 21 July, 2010, 2:20 PM

Dear amber users,
There is an error when I do energy decomposition. I find that all the values of SGBDUR, BGBSUR and TGBSUR derived from decomposition are zero. I can't figure it out, could somebody give me a hand? I will highly appreciate that! Thanks!
The attached files are input and out put files of decomposition for you to check!
All the best,
-----Inline Attachment Follows-----

AMBER mailing list

AMBER mailing list
Received on Wed Jul 21 2010 - 00:00:04 PDT
Custom Search