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

[Rausch, Felix]

Hi,

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.


-----Ursprüngliche Nachricht-----
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
An: gmx-users
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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