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 - 13:00:02 PST
