[gmx-users] the value of pressure is negative

Justin Lemkul jalemkul at vt.edu
Wed Apr 3 01:58:14 CEST 2013

On 4/2/13 7:56 PM, Nur Syafiqah Abdul Ghani wrote:
> Hi all,
> I had this problem.When i finished run the equilibration part which is
> the NPT part,
> and the time for this equilibration takes is about 500ps.
> In here,i use the pressure 1 bar and the temperature is 300K,
> But when i run the command g_energy to check the pressure of the system,
> the value is negative but the others result is okay.
> Then i just continue the equilibration.gro to proceed with my md production.
> And the result for the pressure is 1.5 something and its almost 2 bar
> for average.
> Is it normal for that?


Consider whether 2 ± some hundreds (likely) is significantly different from the 
target value.



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


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