Mani,
It's hard to see what could be the problem without seeing your input
file. Maybe you can email me off the list your input and data files (a
few snapshots) so we can reproduce your problem ...
Ray
On Sat, Feb 9, 2013 at 12:36 PM, manikanthan bhavaraju
<mhb75.msstate.edu> wrote:
> Hi,
>
> I am performing GBSA/PBSA calculations on my protein+ligand system. The
> protein has two Ca+2 ions and I have generated lib files for Ca2 ions. The
> MMPBSA.py script is working fine for the GBSA calculations. But PBSA is not
> running properly as I am getting the following error:
>
> CalcError: /home/srg/mhb75/Download/amber12/bin/mmpbsa_py_energy failed
> with prmtop hpon1_cpxn_near_imp.prmtop!
>
> I have read previous mails regarding the same problem. One of the
> suggestion was to change the radiopt to 0 in the pbsa input file and rerun
> the calculations. The corrected input of PBSA is also getting crashed. Can
> anybody tell me how to perform PBSA calculation for proteins with metal
> ions?
>
> Thanks,
> mani
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Received on Sat Feb 09 2013 - 13:30:02 PST
