[gmx-users] g_density options

Justin A. Lemkul jalemkul at vt.edu
Tue Oct 12 13:54:53 CEST 2010

vferrario at units.it wrote:
> I'm a GROMACS user and I want to authomatize solvent parametrization in
> GROMOS force-field. The parametrization of a solvent converg also on
> the density. The problem is that g_density always ask on which element
> of the system compute the density and it is waiting for a replay that
> I can't authomatize. Is it possible to set the g-density calculation
> on the whole system by default and skippink the choice step?

If you're analyzing a homogeneous liquid system, then g_density is the wrong 
tool.  It calculates density as a function of the box vector.  The whole density 
of the system is written to the .edr file and can be extracted using g_energy.


> Thanks a lot in advance.
> Valerio
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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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