Your understanding is generally correct. If there is no salt, i.e.
istrng = 0, only the Poisson's equation is used to solve for
electrostatic solvation energy. If there is salt, i.e. istrng != 0,
the Poisson-Boltzmann's equation is used to solve for electrostatic
solvation energy, which automatically considers the influence of salt
on the electrostatic interactions.
You don't have to do any additional calculations when salt is present.
Ray
On Thu, Nov 1, 2012 at 1:56 AM, baogen duan <dbaogen.gmail.com> wrote:
> 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 - 11:00:03 PDT
