The errors look like a stack trace. So I would look at each file+line and see if that gives a clue.
Bill
<div>-------- Original message --------</div><div>From: Jinfeng Huang <wwsshhjjff00.163.com> </div><div>Date:03/11/2015 7:52 AM (GMT-08:00) </div><div>To: amber mailist <amber.ambermd.org> </div><div>Subject: [AMBER] mmpbsa conflict with Ca2+ ? </div><div>
</div>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
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Received on Wed Mar 11 2015 - 09:00:05 PDT
