[gmx-users] the Pressure control in GROMACS 4.0.7

Justin A. Lemkul jalemkul at vt.edu
Sat Jul 10 04:17:40 CEST 2010

zhongjin wrote:
> Dear users,
>         I think the pressure control in gromacs 4.0.7 may have some 
> problems. First ,The pressure value fluctuates widely ,even between 
> -7984.377930 and 5920.053711 bar.Second,the average pressure sometimes 
> is much larger than what I have set,for example, I have set ref_p  = 1.0 
> , but the average is actually over 7 bar. It is because I have not set 
> properly , or something else?

In the absence of your .mdp file and a more detailed description of your system, 
extent of equilibration, etc it's hard to make any judgment.  Wide fluctuations 
are not uncommon in relatively small systems:



> Zhongjin He


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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