Hi AMBER users,
I noticed for python and perl versions of MMPBSA, they have different
default input values of 'saltcon' and 'istrng'.
The python version sets saltcon=0.100 and istrng =0.100 while the perl
version sets saltcon and istrng equal to zero.
My questions are: 1. Since we already added some counterions to neutralize
the system in the beginning, is it still necessary to set saltcon and
istrng equal to some number here?
2. The different values will result in different binding energies, right?
Thanks for your reply in advance.
Yi An
Graduate Student
Department of Chemistry
Texas A&M University
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Received on Tue Apr 19 2011 - 08:30:03 PDT
