[gmx-users] Re: Simulation in the high temperature conditions

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 4 14:05:15 CEST 2012

James Starlight wrote:
> So if it were not quite clearly :)
>  my main question is about methodology of such gradually temperature 
> rise in the nvt enssemble conditions. Might it be realised by means of 
> simple equilibation in one mdp file varying some parametries to change 
> time-step of temperature growth? Or this methodology require several mdp 
> files with slightly different ref_t as well as gen_temp options ? 

It can be done in one .mdp file with the simulated annealing feature.

> Finally what exactly is tau_t time constant?

See manual section 3.4.8.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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