jag2geo.pl

Converts xyz file (usually from Jaguar .01.in or .out) to geo (for ReaxFF)

You can copy the script from ~jkua/bin/ into your own bin directory.

1) Copy the XYZ coordinates of your Jaguar optimized structure into a new file (newfile.xyz).

2) Run the script by typing jag2geo.pl newfile.xyz

3) Cut and paste the result into your geo file

4) Make sure to change the DESCRP to your actual file descriptor.


More information on the format of the geo file used in ReaxFF parameterizations can be found here.