AW: [gmx-users] Average pressure(npt equilibration) could not reach my desired value
frausch at ipb-halle.de
Thu Oct 18 17:35:34 CEST 2012
Did you try to plot the system pressure versus the simulation time to see if you end up at ~ 300bar? I presume it will take some time to get this high pressure and that would influence (i.e. lower) the average value.
Besides of that, I'm not sure how good barostats behave for such very high pressure values, but maybe others can comment on that.
Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] Im Auftrag von Ali Alizadeh
Gesendet: Donnerstag, 18. Oktober 2012 17:23
Betreff: [gmx-users] Average pressure(npt equilibration) could not reach my desired value
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?
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