Hello all,
I am trying to run nonlinear PB using mmpbsa. First I made mdins file using
-make-mdins. Then edited in _MMPBSA_pb.mdin file npbopt = 0 to npbopt = 1.
Finally I ran the mmpbsa calculation using this mdins file. It took around
10 hours for one frame where complex has 312 residues but in the final
results, EPB part is missing in each of the complex, receptor and ligand
energy components. Further, in the *Differences (Complex - Receptor -
Ligand)* part, EPB is showing 0.00.
Please tell me, how can I successfully run pbsa calculation using nonlinear
PB.
Thank you.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
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Received on Mon Apr 16 2018 - 01:30:01 PDT
