Justin A. Lemkul wrote:
vferra...@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.
And if you're looking to automate any process in Gromacs, see the following:
http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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