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more work with NWChem

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This commit is contained in:
Steve Plimpton
2023-02-06 14:46:40 -07:00
parent b7ed8828e7
commit 08b9af89bb
3 changed files with 2 additions and 2 deletions
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0
examples/QUANTUM/NWChem/data.water.nwchem → examples/QUANTUM/NWChem/data.water.nwchem.qmmm
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2
examples/QUANTUM/NWChem/in.water.nwchem.qmmm
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@ -6,7 +6,7 @@ atom_style full
bond_style harmonic
angle_style harmonic
read_data data.water.nwchem
read_data data.water.nwchem.qmmm
# QM atoms are 1st water
# MM atoms are 2nd water

2
examples/QUANTUM/NWChem/in.water.nwchem.qmmm.plugin
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@ -6,7 +6,7 @@ atom_style full
bond_style harmonic
angle_style harmonic
read_data data.water.nwchem
read_data data.water.nwchem.qmmm
# QM atoms are 1st water
# MM atoms are 2nd water