Hello AMBER users,
I am doing MMPBSA energy calculation on a protein-ligand system, where
some structural ions are retained during the simulation (in the protein).
And I need to retain these ions in the protein during the MMPBSA
calculation as well. But I am not able to do so, all the ions got stripped
during the energy calculation.
So I would like to know how one can retain the structural ions in the
protein during MMPBSA calculation.
I really appreciate any help you can provide.
Rinsha. C H
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Received on Wed Jun 02 2021 - 11:00:02 PDT
