[AMBER] Use of Langevin Thermostat with Amoeba force field

From: Karl Debiec <ktd3.pitt.edu>
Date: Mon, 30 Sep 2013 22:40:13 -0400

Hi all,

I am interested in using the Amoeba force field with the Langevin
thermostat and velocity Verlet integrator in Amber 12. I see that the
manual specifically mentions that when using the Beeman integrator only the
Berendsen thermostat is supported, and I would like to double-check that
velocity Verlet + Langevin + Amoeba is supported before investing too much
in it. I ran some short tests and it appears to work properly, maintaining
the correct temperature and yielding identical results when run with the
same random seed.

Thank you,
Karl Debiec
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Received on Mon Sep 30 2013 - 20:00:04 PDT
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