[gmx-users] temperature using stochastic dynamics

[Alessandra Villa]

On Thu, 14 Nov 2002, Sidney Elmer wrote:

> Hi,
> 
> When I run stochastic dynamics (integrator=sd) at 300K (ref_t=300.0) the
> actual simulation temperature fluctuates around an average value ~255.0K
> (rmsd ~60K).  Did I miss a conversion factor for temperature, or
> something?  I don't understand what's going on.  Thanks a bunch.
> 
> Sid


Maybe you are not using the correct tau_t (inverse of  friction) 
I usually use  tau_t = 0.2 and for small molecules in water in ok.

Best 
Alessandra

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