g_genconf (1) - Linux Man Pages
g_genconf: multiplies a conformation in 'random' orientations
NAMEgenconf - multiplies a conformation in 'random' orientations
SYNOPSISgenconf -f conf.gro -o out.gro -trj traj.xtc -[no]h -nice int -nbox vector -dist vector -seed int -[no]rot -[no]shuffle -[no]sort -block int -nmolat int -maxrot vector -[no]renumber
DESCRIPTIONgenconf multiplies a given coordinate file by simply stacking them on top of each other, like a small child playing with wooden blocks. The program makes a grid of user defined proportions ( -nbox), and interspaces the grid point with an extra space -dist.
When option -rot is used the program does not check for overlap between molecules on grid points. It is recommended to make the box in the input file at least as big as the coordinates + Van der Waals radius.
If the optional trajectory file is given, conformations are not generated, but read from this file and translated appropriately to build the grid.
FILES-f conf.gro Input
-nice int 0
-nbox vector 1 1 1
-dist vector 0 0 0
-seed int 0
-block int 1
-nmolat int 3
-maxrot vector 90 90 90
KNOWN PROBLEMS- The program should allow for random displacement off lattice points.
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