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 - 18:30:03 PST
