[gmx-users] SD random force

Berk Hess gmx3 at hotmail.com
Thu Jan 22 10:42:00 CET 2004


>Does anyone knows whether SD simulations are affected by kT factor in
>the update being computed using the reference temperature? In
>principle, the current temperature should be used for random force to
>satisfy the fluctuation-dissipation theorem. Thanks,

Sorry, but I don't really understand what you mean.
SD is performed according to the equations on page 32 of the manual.
The random force uses ref_t from the mdp file, as stated in the section
of the manual on mdp options.
Is this what you mean, or do you mean something else with 'current 
temperature'?

Berk.

_________________________________________________________________
Talk with your online friends with MSN Messenger http://messenger.msn.nl/




More information about the gromacs.org_gmx-users mailing list