Dear all:
I am trying to calculate the binding energy between dna and ligand, with
that I want to add the K+ ions for the binding energy calculation. I have
included those ions in the receptor.prmtop with the same sequential
information in complex.prmtop and all top and crd files.
but while running the gbsa calculation it shows the error bad atom type K
and MPI is aborted
any suggestions please
regards
S.Harikrishna
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Received on Sat Dec 24 2011 - 04:30:03 PST
