[gmx-users] NVT Equilibration

[Justin A. Lemkul]

Alex Jemulin wrote:
> Dear all
> I'm studying a membrane protein. I've run equilibration with the 
> follwing parameters - reference temperature =323k
> integrator = md ; leap-frog integrator
> nsteps = 50000 ; 2 * 50000 = 100 ps
> dt = 0.002 ; 2 fs
> tcoupl = V-rescale ; modified Berendsen thermostat
> The system converged quickly to the reference value (after 2-3ps).
> Should it converge more slowly and gradually? In the case how could fix it?

It should likely converge very quickly.  I see nothing wrong.

-Justin

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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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