[gmx-users] Pressure coupling

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 15 16:01:28 CEST 2010

Sai Pooja wrote:
> Hi,
> I am aware there have been many threads on this topic and I have looked 
> at some of them. I would still like to make this query. I am running an 
> npt equilibration run for a solvated protein using Charmm27-Tip3p 
> (nocmap). I ran the simulation for 1ns. The average values of pressure 
> converge to 1.1 (ref=1.0), however, the fluctuations are not only large 
> but range from -10^2 --- +10^2. I am pasting an excerpt from my log file 
> here:

Seems perfectly normal to me.



> Moreover, in this particular version of gromacs (git version, 20th June, 
> 2010), RMS fluctuations are not reported in the log file.

This might be nice to restore, but you can still get all of that from g_energy.


> Pooja
> -- 
> Quaerendo Invenietis-Seek and you shall discover.


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


More information about the gromacs.org_gmx-users mailing list