Re: [AMBER] error in running MMPBSA.MPI , mmpbsa_py_energy could not be found

From: Jason Swails <>
Date: Mon, 1 Jul 2013 11:15:14 -0400

On Mon, Jul 1, 2013 at 9:11 AM, Bill Miller III <>wrote:

> You shouldn't be trying to execute the scripts in the source directory. Do
> and exist in your $AMBERHOME/bin/ directory? If
> those files do not exist in your $AMBERHOME/bin/ directory, it sounds like
> they weren't ever installed properly. Also, have you tried the calculation
> in serial to make sure it will work? You should always try it in serial
> before attempting the calculations in parallel.
> The errors you are seeing are not caused by the AmberTools version you are
> using, per se, but there are upgrades and fixes to in general
> that would be available only with upgrading to AmberTools 12. Also, you
> would not need to re-run your MD simulations after upgrading to AmberTools
> 12, just the calculations.

Minor correction for clarity here -- the latest version is AmberTools 13
(and that is available for free download at

The installation procedure for AmberTools 13 is drastically simpler than
that for AmberTools 1.5.

Good luck,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Mon Jul 01 2013 - 08:30:03 PDT
Custom Search