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‎README.md‎

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@@ -22,16 +22,15 @@ from mbuild.lib.molecules import Ethane
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from gmso.external.convert_mbuild import from_mbuild
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from gmso.parameterization import apply
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from gmso.formats.lammpsdata import write_lammpsdata
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# Start with a mBuild compound
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mb_ethane = Ethane()
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oplsaa = ffutils.FoyerFFs().load('oplsaa').to_gmso_ff()
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oplsaa = ffutils.FoyerFFs().load("oplsaa").to_gmso_ff()
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# atomtype the system with foyer, and convert the resulting structure to a topology
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gmso_ethane = from_mbuild(mb_ethane)
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apply(top=gmso_ethane,
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forcefields=oplsaa,
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identify_connections=True)
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apply(top=gmso_ethane, forcefields=oplsaa, identify_connections=True)
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# Write out lammps datafile
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write_lammpsdata(gmso_ethane, filename='ethane.lammps', atom_style='full')
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write_lammpsdata(gmso_ethane, filename="ethane.lammps", atom_style="full")
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```
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Introduction

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