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/doc/ase/io/write_lammps.py

https://gitlab.com/vote539/ase
Python | 5 lines | 4 code | 1 blank | 0 comment | 0 complexity | 130d230b815a940a024868e8de45d3b1 MD5 | raw file
1from ase.io.opls import OPLSff, OPLSStructure
2
3s = OPLSStructure('172_ext.xyz')
4opls = OPLSff('172_defs.par')
5opls.write_lammps(s, prefix='lmp')