Re: [AMBER] Use of Langevin Thermostat with Amoeba force field

From: David A Case <>
Date: Tue, 1 Oct 2013 07:34:24 -0400

On Mon, Sep 30, 2013, Karl Debiec wrote:
> 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.

I use Verlet + Langevin + Amoeba myself, and I don't know any reason why it
should not work. Remember that Amoeba water is a flexible water model, so
you generally would need a pretty short time step, say dt=0.001.


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Received on Tue Oct 01 2013 - 05:00:03 PDT
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