AMBER Archive (2004)

Subject: Re: AMBER: GB and langevin dynamics

From: David A. Case (
Date: Wed Sep 15 2004 - 17:01:31 CDT

On Wed, Sep 15, 2004, Sergio E. Wong wrote:

> 5) Running langevin dynamics on a larger system (NATOMS ~ 3700) using the
> same mdin file produces the right average temperature (even over a short
> 25000 step simulation).

OK...I'll look at some very small solutes with Langevin dynamics, since
I have not done things with fewer than 1000 atoms. It may be that one needs
a pretty large value for gamma_ln to force equilibration when there is very
little "internal" coupling (i.e. few collisions between explicit solute atoms
that can will drive temperature equilibration). Or, it may be something


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