Re: [AMBER] Berendsen vs. Monte Carlo

From: Jason Swails <>
Date: Fri, 25 Jul 2014 01:20:29 -0400

> On Jul 24, 2014, at 10:14 PM, Parker de Waal <> wrote:
> Hi Everyone,
> I haven't been able to find any literature, besides the manual, describing the implementation of the Monte Carlo barostat in AMBER14 and was wondering if someone could provide some insight.

It is described in the Allen and tildesley book. There is a brief description in the amber 14 manual (check the mdgx chapter as well, there might be more information there as well).

You can also look at the code (barostats.F90). It's actually a remarkably simple algorithm, so you may find the code enlightening.

> Currently I'm trying to sample the energy landscape of an apo protein using aMD that I suspect is very unstable, due to the geometry of the ligand binding pocket, and suspect will undergo a large significant change. Because of this I would like to use the NPT ensemble during my production MD instead of NVT to allow a greater range in energy fluctuation. If possible I would like to use ntb =2, ntp =1, barostat = 2 to save computer time and speed along the process, however I'm concerned that the Monte Carlo barostat won't be as effective as the Berendsen implementation to achieve this goal.

It's possible that it may take a while for the MC barostat to find an effective step size. But it is actually a more rigorously correct barostat. And quite a bit faster for pmemd.cuda.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Jul 24 2014 - 22:30:03 PDT
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