getgeom.pl

Reads the final geometry in Jaguar .out for conversion to geometry terms in trainset.in used by ReaxFF

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

Run the script by typing

getgeom.pl  jaguarfile.out  name

where name is the descrp matching the molecule in the geo file.

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