[gmx-users] problem with the pressure

[Rongliang Wu]

Hello gmx-users,
              
i've made a system of 4 4 4 water box using -ci and -nmol,  after several nanoseconds of MD the system still posseses a pressure of about 50 bar(reference pressure is 1 bar), and the pressure decresses rather slowly, is there any way to make the system equalize more faster? are the densities of the system in gromacs comparable to the real ones? will the system come to equalibrium aroud the reference pressure anyway with long time run if the density of the system is somewhat large or small?  

　　

Thanks!

Best wishes!
                     
Sincerely,
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
2005-11-25

 
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