[gmx-users] Brownian dynamics

Yin Jian smayinj at nus.edu.sg
Mon Dec 24 11:51:41 CET 2007

Hi Mark,
Thanks for the message.
But the friction is just I want to add in. The dipole of the water
I may use the dielectric constant to mimic its screening. So I donot
Think the information on this page helpful. What is its vacuum? The 
model of water is just three LJ balls and a dipole, right?

Anyway what I am concerning is the so called Brownian dynamics
In gromacs is a valid version or not yet?



-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Monday, December 24, 2007 6:21 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Brownian dynamics

Yin Jian wrote:
> Hi Berk,
> I am looking for a way to be able to run MD faster without
> Explicit solvent component. Brownian dynamics (I mean langevin
> Dynamics) is way out I think. But I am not sure the package
> Implemented in Gromacs is a good one or not yet. Since I have
> Seen no one using it in the literature yet, right?


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