Лаборатория изучения механизмов органических реакций

gulp2xyz

Usage: ./gulp2xyz gulp.log > gulp.xyz

Simple USPEX/GULP to xyz converter

Dependencies: perl

Options:

-all       All final coordinates of atoms will be printed,
           not only where cell parameters to be optimised

-no_filter Without this option adjacent similar structures will be filtered
-RMS       rmsd for filtering. Default -RMS=0.01      

-sort      structures will be sorted by energy. 
           It seems to be senseless -sort and -all together.

-reorient  Reorientation of the structures by inertia tenzor axes