[gmx-users] Generate many random configurations

rankinb 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.


Purdue University
Department of Chemistry 
Ben-Amotz Lab
PhD Candidate 

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