Dear all,
Am doing MMPBSA calculation and i got following error. I dont
know how to fix this issue. Please help me to find the solution.
My input file is,
Input file for running PB and GB in serial
&general
endframe=5000, keep_files=2, startframe=1,
/
&gb
igb=1, saltcon=0.100,
/
&pb
inp=1, radiopt=0
istrng=0.100,
/
and the output error is,
Running calculations on normal system...
Beginning GB calculations with
/home/others/kumar/amber14/bin/mmpbsa_py_energy
calculating complex contribution...
calculating receptor contribution...
File "/home/others/kumar/amber14/bin/MMPBSA.py.MPI", line 96, in ?
app.run_mmpbsa()
File "/home/others/kumar/amber14/bin/MMPBSA_mods/main.py", line 218, in
run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/home/others/kumar/amber14/bin/MMPBSA_mods/calculation.py", line
79, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/home/others/kumar/amber14/bin/MMPBSA_mods/calculation.py", line
415, in run
raise CalcError('%s failed with prmtop %s!\n\t' % (self.program,
CalcError: /home/others/kumar/amber14/bin/mmpbsa_py_energy failed with
prmtop com.prmtop!
Error occured on rank 89.
Exiting. All files have been retained.
--
*I. Ancy*
*Ph.D Research scholar*
*Department of Physics*
*Periyar University*
*Salem-636011*
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Received on Wed Mar 23 2016 - 04:00:04 PDT
