Re: [AMBER] Integration scheme used in Amber 9 and 11 ?

From: Jason Swails <jason.swails.gmail.com>
Date: Sat, 14 Jun 2014 09:07:45 -0400

On Sat, Jun 14, 2014 at 5:03 AM, Kshatresh Dutta Dubey <kshatresh.gmail.com>
wrote:

> Dear Ravi,
>
> Amber uses Velocity Verlet as default integration scheme in most of the
> cases. However, for Langevin dynamics, using ntt=3, it uses Leapfrog and
> for Amoeba it uses beeman_integrator.
>

​Actually sander and pmemd always use leapfrog (although Beeman is
available for Amoeba simulations).

mdgx and nab both use Velocity Verlet.

All the best,
Jason
​ 
-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jun 14 2014 - 06:30:03 PDT
Custom Search