Re: [AMBER] ionic strength conversion between and PBSA

From: Jason Swails <>
Date: Fri, 25 Oct 2013 11:08:13 -0400

On Fri, Oct 25, 2013 at 10:21 AM, Vlad Cojocaru <> wrote:

> Dear all,
> I set istrng=0.1 in MMPBSA input (0.1 M accoring to the AmberTools 13.0
> manual). According to the manual, PBSA uses mM as units .. Therefore in
> the PBSA input file created by I should see istrng = 100 ...
> However, in file _MMPBSA_pb.mdin I don't see this and istrng = 0.1 as in
> my
> This is either a bug or some information is wrong in the manual or I am
> missing something.
> My AMBER tree is fully updated since last night.

I believe you are right when uses mmpbsa_py_energy to calculate
the energy. If you set use_sander=1 in the &general section, does the
resulting input file give the expected istrng?

Thanks for the report!

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Fri Oct 25 2013 - 08:30:02 PDT
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