def convert(files): geos = read_tinker_xyzs(files) write('xmol.xyz',geos) return
#!/usr/bin/env python """\ Convert the ReaxFF xmolout output file to a standard xyz file. Copyright (c) 2003 Richard P. Muller ([email protected]). All rights reserved. See the LICENSE file for licensing details. """ from Pistol.XYZ import read,write import os if os.path.exists('xmolout'): print "Converting ReaxFF xmolout file to traj.xyz" geos = read('xmolout') write('traj.xyz',geos) else: print "No ReaxFF trajectory file xmolout found"