Synopsis

SaveAsXYZ [-chV] [--wd] [--alt=A] [--fs=-1] [--ls=-1] [-n=0] [-p=0] [-r=X] [--si=1] file

Description

Save the system as an XYZ file.

Options

--alt, --alternateLocation=A

Choose an alternate location for the PDB file (not supported for PDBs with multiple models.

-c, --constrain

Apply geometric constraints before saving.

--fs, --firstSnapshot=-1

First snapshot to write out (indexed from 0).

-h, --help

Print command help and exit.

--ls, --lastSnapshot=-1

Last snapshot to write out (indexed from 0).

-n, --neg-offset=0

Negative offset of atom types in the new file.

-p, --pos-offset=0

Positive offset of atom types in the new file

-r, --random=X

Apply a random Cartesian SymOp with translation range -X .. X.

--si, --snapshotIncrement=1

Increment between written snapshots.

-V, --version

Print the Force Field X version and exit.

--wd, --writeToDirectories

Write snapshots to numbered subdirectories.

Arguments

file

The atomic coordinate file PDB format.