[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

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
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Received on Fri Oct 25 2013 - 07:30:04 PDT
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