Create sub-directories for selected space groups.
PrepareSpaceGroups(1) Manual Page
Name
PrepareSpaceGroups - Create sub-directories for selected space groups.
Synopsis
PrepareSpaceGroups [-achV] [-d=1.0] [-p=1.0] [-r=231] [--rsym=Arg] [--sg=<sg>] file
Description
Options
- -a, --achiral
-
Only consider achiral space groups.
- -c, --chiral
-
Only consider chiral space groups.
- -d, --density=1.0
-
Random unit cell axes will be used to achieve the specified density (default of 1.0 g/cc).
- -h, --help
-
Print command help and exit.
- -p, --CSD=1.0
-
Only consider space groups populated above the specified percentage in the CSD.
- -r, --PDB=231
-
Only consider space groups populated in the PDB above the specified rank (231 excludes none).
- --rsym, --randomSymOp=Arg
-
Random Cartesian sym op will choose a translation in the range -Arg .. Arg (default of 1.0 A).
- --sg, --spacegroup=<sg>
-
Prepare a directory for a single spacegroup.
- -V, --version
-
Print the Force Field X version and exit.
Arguments
- file
-
The atomic coordinate file in PDB or XYZ format.