[gmx-users] temperature using stochastic dynamics
A.Villa at chem.rug.nl
Fri Nov 15 14:32:32 CET 2002
On Thu, 14 Nov 2002, Sidney Elmer wrote:
> 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.
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.
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