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?
Thanks
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