Hello :
I am trying to run ante-MMPBSA with following command:
ante-MMPBSA.py -p ../sys.prmtop -c ../npt4.trj -c
complex_unsolvated.prmtop -r receptor.prmtop -l ligand.prmtop -s ':WAT'
-n '290'
but it failed with messages:
Stripping :WAT (solvent) from original topology, output is
complex_unsolvated.prmtop
Done stripping solvent!
Creating receptor topology file by stripping 290 from
complex_unsolvated.prmtop
Error: Creating receptor topology failed!
Loaded Amber topology file complex_unsolvated.prmtop
Reading input from STDIN...
>
MaskError: AmberMask: Bad syntax
thank you very much
best
Albert
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Received on Tue Apr 02 2013 - 11:30:02 PDT
