[gmx-users] stochastic dynamics , langevin
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?
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
More information about the gromacs.org_gmx-users