[AMBER] ionic strength conversion between MMPBSA.py and PBSA

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Fri, 25 Oct 2013 16:21:12 +0200

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 MMPBSA.py I should see istrng = 100 ...
However, in file _MMPBSA_pb.mdin I don't see this and istrng = 0.1 as in
my MMPBSA.py.

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.

Thaks for any clarification

Best wishes
Vlad

-- 
Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/research/teams/groups/rgcojocaru
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Received on Fri Oct 25 2013 - 07:30:04 PDT