Kavyashree M wrote:
Dear users,
Which temperature coupling scheme is recommended during
equilibration? and do we have to use the same scheme for
Theoretically, any of them. Nose-Hoover does have a tendency to crash when
dealing with systems that are far from equilibrium, though.
production MD also?
Not necessarily. In fact, if you're using Berendsen for your equilibration, you
certainly shouldn't be using it for data collection. Any of the others should
be fine.
-Justin
Thanking you
With Regards
M. Kavyashree
--
========================================
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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