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

From: onetwo <twoone21.rediffmail.com>
Date: 2 Jul 2013 07:38:02 -0000

Dear Jason,



Thanks a lot for the help.



Regards



On Mon, 01 Jul 2013 20:47:19 +0530 wrote

>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



> MMPBSA.py and MMPBSA.py.MPI 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 MMPBSA.py 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 MMPBSA.py calculations.



>







Minor correction for clarity here -- the latest version is AmberTools 13



(and that is available for free download at http://ambermd.org).







The installation procedure for AmberTools 13 is drastically simpler than



that for AmberTools 1.5.







Good luck,



Jason







-- 
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jul 02 2013 - 01:00:02 PDT
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