I have been having trouble with topology files when using mmpbsa_mpi.py
To hopefully get around the problem, I am using ante-MMPBSA.py.
Can someone tell me what I'm doing wrong here?
cgaughan.tg-login1:~/2psj_A/2psj_A_CTZ/2psj_2ctz_112812/mmpbsa/ante_mmpbsa> ante-MMPBSA.py -p ./2psj_2ctz_112812.prmtop -c ./complex_unsolvated.prmtop -r receptor.prmtop -l ligand.prmtop -s ":WAT" -s ":Na+" -m ":1-306"
Stripping :Na+ (solvent) from original topology, output is ./complex_unsolvated.prmtop
Error: Creating complex topology failed!
Traceback (most recent call last):
File "/usr/local/packages/AMBER12/parmed.py", line 5, in <module>
import sys, math
ImportError: /usr/local/packages/yt-x86_64/lib/python2.7/lib-dynload/math.so: undefined symbol: PyLong_AsLongAndOverflow
Chris
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 19 2013 - 10:00:02 PDT
