Hi again,
I was able to get the MMPBSA.py script to work by going explicitly into the
/share/apps/amber14/AmberTools/src/mmpbsa_py/ directory and running make
install as root
Before this I had run update_amber and configure and made sure all patches
were applied, etc., but it was not until explicitly going into the
mmpbsay_py directory and running make install by hand that whatever was
wrong got fixed.
Does anyone know why this is the case?
Thanks,
Joe
On Tue, Feb 2, 2016 at 9:25 PM Joseph Baker <bakerj.tcnj.edu> wrote:
> Hi all,
>
> I am trying to run MMPBSA.py with the following command
>
> MMPBSA.py -O -i mm_pbsa_gbsa.in -o FINAL_RESULTS.dat -sp
> solvated_complex.parm7 -cp complex.top -rp prot.top -lp lig.top -y traj.nc
>
> and receive the following error
>
> Traceback (most recent call last):
> File "/share/apps/amber14/bin/MMPBSA.py", line 38, in <module>
> from MMPBSA_mods.exceptions import MMPBSA_Error, InputError,
> CommandlineError
> ImportError: No module named MMPBSA_mods.exceptions
>
> I saw a previous post with a suggestion about pythonpath and
> ld_library_path. The current values of those are
>
> echo $LD_LIBRARY_PATH
> /share/apps/amber14/lib:/share/apps/cuda/lib:/share/apps/cuda/lib64:
>
> echo $PYTHONPATH
> /share/apps/amber14/lib/python2.6/site-packages
>
> I'm trying to run this on Exxact GPU desktop machines where all of this
> stuff is pre-configured. I've got AmberTools 15 and Amber 14.
>
> Any suggestions about how to get this to work?
>
> Thanks!
>
> Joe
>
> --
> Joseph Baker, PhD
> Assistant Professor
> Department of Chemistry
> C101 Science Complex
> The College of New Jersey
> Ewing, NJ 08628
> Phone: (609) 771-3173
> Web: http://bakerj.pages.tcnj.edu/
> <https://sites.google.com/site/bakercompchemlab/>
>
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Received on Tue Feb 02 2016 - 21:30:03 PST
