On Mon, Jul 1, 2013 at 2:17 AM, onetwo <twoone21.rediffmail.com> wrote:
> Dear All,
>
>
>
> I am trying to use MMPBSA script as given in tutorial.
>
>
>
> While running the command /usr/local/amber11/bin/MMPBSA.MPI
>
>
>
> it gives the following error:
>
>
>
> Running MMPBSA.MPI on 1 processors...
>
> Reading command-line arguments and input files...
>
> Loading and checking parameter files for compatibility...
>
> ptraj found! Using /usr/local/amber11/bin/ptraj
>
> Error: mmpbsa_py_energy could not be found!
>
>
>
> Please help to how to sort this problem.
>
Make sure AMBERHOME is set properly. If so, and there is no
mmpbsa_py_energy in $AMBERHOME/bin, then you need to recompile Amber.
I also strongly suggest that you install AmberTools 13 and use that
version, as there have been numerous updates and improvements since
AmberTools 1.4/1.5.
Also, please allow at least a couple of days for someone to answer your
email before reposting your question, especially when you ask over the
weekend. Sending multiple emails does not always result in a faster
response (for example, I would have responded this morning regardless),
although people may find it irritating.
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jul 01 2013 - 03:30:03 PDT
