Hello:
I preceeded my system prmtop file with ante-MMPBS by command:
ante-MMPBSA.py -p ../sys.prmtop -c ../npt4.trj -c
complex_unsolvated.prmtop -r receptor.prmtop -l ligand.prmtop -s ':WAT'
-n ':290'
then I submit to MMPBSA calculation, but it failed:
calculating receptor contribution...
calculating ligand contribution...
Beginning PB calculations with
/cfs/klemming/scratch/s/shuguang/install/amber12/bin/mmpbsa_py_energy
calculating complex contribution...
mmpbsa_py_energy failed with prmtop complex_unsolvated.prmtop!
PB Bomb in pb_aaradi(): No radius assigned for atom 11 CB 2C
Exiting. All files have been retained.
thank you very much
Albert
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Received on Wed Apr 03 2013 - 00:30:04 PDT
