[gmx-users] Average pressure(npt equilibration) could not reach my desired value
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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