[gmx-users] Average pressure(npt equilibration) could not reach my desired value

Justin Lemkul jalemkul at vt.edu
Thu Oct 18 17:29:26 CEST 2012

On 10/18/12 11:21 AM, Ali Alizadeh wrote:
> Dear All users
> Average pressure(for my npt equilibration) could not reach my desired
> value(300 bar desired , average value =279 bar)
> Can i continue my npt equilibration in another npt equilibration for
> reach my desired value?

Seems logical to me.  Equilibration isn't done until you've actually 
equilibrated under the desired conditions.  Note that high pressures will 
probably take a long time to converge.  Pressure is fickle to begin in small 



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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