We think we found a mistake following the tutorial in the section "*b)
Pairwise per-residue free energy decomposition". *The "idecomp = 1" value
in file "*mmpbsa_pairwise_decomp.in
<http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/mmpbsa_pairwise_decomp.in>"*
might be a mistake since the only values permitted for idecomp in pairwise
decomposition are 3 or 4.
Should we change the idecomp = 1 value in the tutorial for an idecomp = 3
or 4 in our calculations?
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http://lists.ambermd.org/mailman/listinfo/amber Received on Thu Jul 08 2021 - 10:30:02 PDT
