Dear amber users,
I need to calculate the bingding free energy with a structure containing Ca2+ ions. But when I using mmpbsa of amber14,there is some erros as follows.
=================
calculating complex contribution...
File "/share/apps/amber14.intel/amber14/bin/MMPBSA.py", line 96, in <module>
app.run_mmpbsa()
File "/share/apps/amber14.intel/amber14/bin/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/share/apps/amber14.intel/amber14/bin/MMPBSA_mods/calculation.py", line 79, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/share/apps/amber14.intel/amber14/bin/MMPBSA_mods/calculation.py", line 148, in run
self.prmtop))
CalcError: /share/apps/amber14.intel/amber14/bin/mmpbsa_py_energy failed with prmtop m0.top!
=====================
How should I deal with the problem?
Any help is greatly appreciated. Thank you!
Jingfeng Huang
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 11 2015 - 08:00:08 PDT
