[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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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