1 .TH genconf 1 "Thu 16 Oct 2008"
3 genconf - multiplies a conformation in 'random' orientations
10 .BI "-trj" " traj.xtc "
13 .BI "-nbox" " vector "
14 .BI "-dist" " vector "
21 .BI "-maxrot" " vector "
22 .BI "-[no]renumber" ""
24 genconf multiplies a given coordinate file by simply stacking them
25 on top of each other, like a small child playing with wooden blocks.
26 The program makes a grid of
32 and interspaces the grid point with an extra space
39 is used the program does not check for overlap
40 between molecules on grid points. It is recommended to make the box in
41 the input file at least as big as the coordinates +
45 If the optional trajectory file is given, conformations are not
46 generated, but read from this file and translated appropriately to
51 Structure file: gro g96 pdb tpr tpb tpa
55 Structure file: gro g96 pdb
57 .BI "-trj" " traj.xtc"
59 Trajectory: xtc trr trj gro g96 pdb cpt
63 Print help info and quit
65 .BI "-nice" " int" " 0"
68 .BI "-nbox" " vector" " 1 1 1"
71 .BI "-dist" " vector" " 0 0 0"
72 Distance between boxes
74 .BI "-seed" " int" " 0"
75 Random generator seed, if 0 generated from the time
78 Randomly rotate conformations
80 .BI "-[no]shuffle" "no "
81 Random shuffling of molecules
84 Sort molecules on X coord
86 .BI "-block" " int" " 1"
87 Divide the box in blocks on this number of cpus
89 .BI "-nmolat" " int" " 3"
90 Number of atoms per molecule, assumed to start from 0. If you set this wrong, it will screw up your system!
92 .BI "-maxrot" " vector" " 90 90 90"
93 Maximum random rotation
95 .BI "-[no]renumber" "yes "
99 \- The program should allow for random displacement off lattice points.