Re: [AMBER] Leapfrog algorithm

From: Jason Swails <>
Date: Wed, 18 Jun 2014 14:12:35 -0400

On Wed, 2014-06-18 at 10:20 -0700, zahra khatti wrote:
> Dear amber users
> Is it possible the Leapfrog algorithm is used to integrate the equations of motion in Amber?

The leapfrog algorithm _is_ used to integrate the equations of motion in
sander and pmemd. NAB and mdgx use the velocity Verlet algorithm. To
my knowledge, there is no way to change the integrator that gets used.


[1] Langevin is technically a different integrator, although operates in
much the same way with an additional stochastic friction term.
Additionally, the AMOEBA force field can utilize the Beeman integrator.
This is quite rare, and I only mention it for completeness.

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Wed Jun 18 2014 - 11:30:03 PDT
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