From: Leonardo G. Trabuco (ltrabuco_at_ks.uiuc.edu)
Date: Sat Apr 08 2006 - 13:31:47 CDT
On Fri, Apr 07, 2006 at 02:13:16PM -0400, Margaret Shun Cheung wrote:
> I read the options for temperature controls and found reassignfreq
> and rescalefreq. According to the desciprtion in the manual, they both
> function in a similar way. What's the subtle difference between the use of
> two? Are they mutually exclusive? Thank you.
When you use rescaling, the velocities of all atoms in your system are
going to be multiplied by the same value, chosen to shift the average
kinetic energy so that it corresponds to the target temperature.
When you use reassignment, the velocities are going to be randomly
reassigned according to a Maxwell distribution at the target
temperature.
I think these options are mutually exclusive.
Leo
-- Leonardo Giantini Trabuco Ph.D. student Center for Biophysics and Computational Biology University of Illinois at Urbana-Champaign
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