[gmx-users] Generate many random configurations
rankinb at purdue.edu
Wed Mar 5 17:33:16 CET 2014
As many of you probably know, genbox may be used to add additional solute
molecules to a simulation box with a .gro output file containing the
coordinates of initial and added solute atoms. Is it possible to do this
many times (i.e. >1000) with a single output that contains the coordinates
of all trials? If not, does anyone have a suggestion as to how to do this?
I can imagine writing a script accomplish this (outside of GROMACS), but I
was wondering if there were a simple way to implement this in GROMACS, as it
does most of what I want it to do.
Department of Chemistry
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