[gmx-users] is it equilibriated?
Mark.Abraham at anu.edu.au
Fri Dec 9 04:56:53 CET 2005
Rongliang Wu wrote:
> Hello gmx-users,
> after 7ns' NPT run i've equilibriated my system to 0.88 bar, the density remains nearly unchanged but should the density of benzene in gromacs exeeds that of water? and the presXX presYY pressZZ are not equal and they have values about 40.7 1.4 -41, is it equilibriated? should i continue my run until pressure of diffrent directions reach 1bar?
Instantaneous pressures are definition-dependent and (almost)
meaningless. The average pressure might have converged to your reference
pressure by now, however.
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