[gmx-users] Time for NPT or NVT equilibration

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 11 20:10:29 CEST 2012

On 7/11/12 2:08 PM, Shima Arasteh wrote:
> Dear gmx friends,How much time should have been spent in NPT equilibrium for
> a system composed of  protein and water? In Justin's tutorial, I saw it is
> 100 ps for a system composed of Lysozym and water.

Long enough for the observables of interest to converge.



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


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