table of contents
genconf(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | genconf(1) |
NAME¶
genconf - multiplies a conformation in 'random' orientationsSYNOPSIS¶
genconf -f conf.gro -o out.gro -trj traj.xtc -[no]h -[no]version -nice int -nbox vector -dist vector -seed int -[no]rot -[no]shuffle -[no]sort -block int -nmolat int -maxrot vector -[no]renumberDESCRIPTION¶
genconf 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.FILES¶
-f conf.gro InputStructure file: gro g96 pdb tpr etc.
Structure file: gro g96 pdb etc.
Trajectory: xtc trr trj gro g96 pdb cpt
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
Number of boxes
Distance between boxes
Random generator seed, if 0 generated from the time
Randomly rotate conformations
Random shuffling of molecules
Sort molecules on X coord
Divide the box in blocks on this number of cpus
Number of atoms per molecule, assumed to start from 0. If you set this wrong, it will screw up your system!
Maximum random rotation
Renumber residues
KNOWN PROBLEMS¶
- The program should allow for random displacement of lattice points.SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |