Re: [AMBER] problem in MMPBSA

From: Jason Swails <>
Date: Mon, 19 Apr 2010 07:28:06 -0400


On Sun, Apr 18, 2010 at 3:02 PM, Dima A Sabbah <> wrote:

> Dear Jason,
> 1. I did the modification to according to AMBER archive
> e-mail reply by Mr.Kshatresh Dut ta Dubey on Thursday May 28 2009.
> 2. We patched the bug fix but it didn't work, please let me know what
> can
> we do?

"It didn't work" is a very ambiguous problem, one that we have a hard time
tracking down. Is it the same problem. If that's the case, I would suggest
removing all original files associated with your MM/PBSA calculation. The
script appends all additions to each file, so if you did not erase the
original files that creates, then the same error still exists in
the data even though the bug is no longer present.

Good luck!

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Mon Apr 19 2010 - 04:30:02 PDT
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