[AMBER-Developers] thoughts on gamma_ln?

From: Adrian Roitberg <roitberg.ufl.edu>
Date: Wed, 9 Mar 2016 09:33:10 -0500

Hi

The default for gamma_ln for langevin thermostat (ntt=3) is =0, which
basically means constant energy. Obviously, when you use shake and a
dt=0.002 energy is not really conserved, so there is trouble.

Should we keep it as 0 or change it to something small but useful, like 1?

adrian 

-- 
Dr. Adrian E. Roitberg
Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Mar 09 2016 - 07:00:03 PST
Custom Search