thanks.
Sincerely,
Qian
----- Original Message -----
From: David A Case <case.biomaps.rutgers.edu>
Date: Tuesday, July 17, 2012 7:11 am
Subject: Re: [AMBER] Langevin Dynamics
To: AMBER Mailing List <amber.ambermd.org>
> On Mon, Jul 16, 2012, Qian Wang wrote:
> >
> > I just wonder how the Langevin Dynamics (LD) works in Amber.
> When we set
> > gamma_ln > 0, do we use LD exclusively? Do we invoke Newtonian
> dynamics> in this case?
>
> To expand on Jason's answer, although I think all this is in the
> ReferenceManual: you need to set ntt=3 and gamma_ln > 0 to
> get Langevin dynamics.
>
> > Can we run Newtonian dynamics with Langevin thermostat?
>
> No.
>
> In addition to the wikipedia article, there are citations in the
> Amber12Reference Manual to specific details of the Amber
> implementation.
> ....dac
>
>
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Received on Tue Jul 17 2012 - 08:30:04 PDT
