On Thu, Oct 18, 2012 at 6:57 AM, baogen duan <dbaogen.gmail.com> wrote:
> Dear Amber users and developers：
>
> In the course of calculaiton of electrostatic solvation free energy
> using MMPBSA script, the default value for "istring" option is 0, but it is
> set 0.2M. whether does it mean that the solvated and reference state for
> solvation energy calculation both in 0.2M ion strength condition? Or
> solvated state is in 0.2M condtion. But the reference state (vacuum
> condtion) is no ions. Thanks in advance!
>
The vacuum condition has no ions. The free energy you are calculating is
transferring from vacuum into a solution with an ionic strength of 0.2M.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Oct 18 2012 - 05:30:03 PDT
