[gmx-users] stochastic dynamics , langevin

Suman Chakrabarty suman at sscu.iisc.ernet.in
Thu Oct 23 19:32:45 CEST 2008

Berk Hess wrote:
> Everything depends on what you want to do, which you do not tell in detail.
> If you want to leave out the solvent, but you want to simulate a system
> in solvent,
> SD is not going to help you, since there is no implicit solvent potential,
> so your potential and therefore your sampling is nonsense.

So can we assume that the sampling is equivalent to that in vacuum (as
far as underlying potential/free energy surface is concerned), with only
the dynamics being slowed down by the viscous drag?

Also, is it a safe guideline to use Langevin dynamics for small
particles in not so viscous fluid and Brownian dynamics for large
particles in highly viscous fluid?


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