Dear AMBER users
I am running MMPBSA.py for calculation but it is not completing, giving
following error.
File "/home/amber/amber14/bin/MMPBSA.py", line 96, in <module>
app.run_mmpbsa()
File "/home/amber/amber14/bin/MMPBSA_mods/main.py", line 218, in
run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/home/amber/amber14/bin/MMPBSA_mods/calculation.py", line 79, in
run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/home/amber/amber14/bin/MMPBSA_mods/calculation.py", line 416, in
run
self.prmtop) + 'nt'.join(error_list) + 'n')
CalcError: /home/amber/amber14/bin/mmpbsa_py_energy failed with prmtop
comp.prmtop!
PB Bomb in pb_aaradi(): No radius assigned for atom 17 CB C8
Exiting. All files have been retained.
Is this error associate with any compilation problem? Version of python
on my system is 2.6.6
----------------------------------------------
Sangita Kachhap
Senior Research Fellow
C/O Dr. Balvinder Singh
Bioinformatics centre
CSIR-Institute of Microbial Technology
Chandigarh, Sector-39A, INDIA
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Received on Tue Aug 11 2015 - 03:30:03 PDT
