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
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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