Synopsis

test.ReorderAtoms [-ahmrV] [--sw] files…​

Description

Reorder the atoms of an XYZ file based on atomic weight.

Options

-a, --atomType

Change atom types of first file to match second.

-h, --help

Print command help and exit.

-m, --match

Match atom indices based on structure.

-r, --reorder

Reorder atoms based on environment.

--sw, --swap

Switch positions of equivalent atoms (untested for >2 atoms).

-V, --version

Print the Force Field X version and exit.

Arguments

files…​

Atomic coordinate files to reorder in XYZ/ARC format. If 2, change file 1 to match file 2.