[AMBER] mmpbsa conflict with Ca2+ ?

From: Jinfeng Huang <wwsshhjjff00.163.com>
Date: Wed, 11 Mar 2015 22:52:10 +0800 (CST)

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>
  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
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 - 08:00:08 PDT
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