On Tue, Aug 11, 2015 at 6:05 AM, Sangita Kachhap <sangita.imtech.res.in>
wrote:
>
>
> 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.
>
​What is your input file?
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Aug 11 2015 - 05:00:07 PDT
