On Thu, Nov 01, 2012, baogen duan wrote:
>
> 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?
What is written above sounds correct to me.
...dac
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Received on Thu Nov 01 2012 - 11:00:06 PDT
