Dear all,
I have a puzzle about solvation free energy calculation using PB
equation. when polar solvation free energy is calculated by MMPBSA python
script. In the input file, if the "istrng" is set to zero, is it to show
that solvation free energy is calculated by solving Poisson's equation in
the fixed charge density condition? And Boltzmann distribution is not
introduced in this condtion. But if the "istrng" is set to a nonzero
value, is it to show that we should consider the ion effects by introducing
Boltzmann distribution? Would you like to give me some instructions in
detail? Thank you very much!
Best wishes
Duan Baogen
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Received on Thu Nov 01 2012 - 02:00:02 PDT
