Re: [AMBER] Monte Carlo Method/Simulation in AMBER 12

From: Jason Swails <>
Date: Thu, 31 Oct 2013 07:24:59 -0400

On Thu, Oct 31, 2013 at 6:38 AM, Emmanuel Oluwatobi SALAWU <> wrote:

> Dear Amber Users,
> I have being using AMBER 12 for about a year now, so I guess I am still a
> beginner. I have used AMBER 12 various capacities though.
> My question is it possible to carry out Monte Carlo Simulation to sample
> conformation space of a molecule using AMBER 12?

No. It only does MD.

If you want to use implicit solvent and have a decent grasp of the C
programming language, you can use the energy (and gradient) routines in NAB
to write your own MC program, but that's the closest Amber gets to
supporting MC-based sampling.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Oct 31 2013 - 04:30:04 PDT
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