/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 

    

  1. from ase.io.opls import OPLSff, OPLSStructure
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  3. s = OPLSStructure('172_ext.xyz')
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  4. opls = OPLSff('172_defs.par')
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  5. opls.write_lammps(s, prefix='lmp')
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