[gmx-users] Brownian dynamics

Yin Jian smayinj at nus.edu.sg
Wed Dec 26 10:26:52 CET 2007

Hi Mark,
Thanks for your time.
The page you directed me to go tell me the following information:
Note that Langevin dynamics is not a magic option that allows the
solvent to be replaced by a vacuum. Since it adds friction and noise it
only influences the dynamics, not distributions. A high friction value
may mimick the friction of water, however it does nothing to the
potentials. Using Langevin dynamics without water is just a vacuum
1) what is the definition of the "potential" in it?
2) never heard langevin dynamics used water, can you give me a
   using water in langevin dynamics simulation?
3) why it says the friction in langevin dynamics does nothing to the  

Sorry for my stupid questions. Anyway I just want to learn more.

Thanks and happy new year

Yin Jian 

-----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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