forget to update
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@ -8,7 +8,7 @@ pair_modify mix arithmetic
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kspace_style pppm 1e-4
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special_bonds amber
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atom_modify sort 0 0
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atom_modify sort 0 0
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read_data lammps.data
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@ -25,4 +25,4 @@ thermo 1
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fix 1 all nvt temp 300.0 300.0 70.0
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mdi_engine
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mdi/engine
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