[gmx-users] is it equilibriated?

Rongliang Wu wurl04 at iccas.ac.cn
Fri Dec 9 02:41:26 CET 2005

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?



Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences

          wurl04 at iccas.ac.cn

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