Synopsis

PrepareSpaceGroups [-achV] [-d=1.0] [-p=1.0] [-r=231] [--rsym=Arg] [--sg=<sg>] file

Description

Create sub-directories for selected space groups.

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.