47 lines
915 B
Plaintext
47 lines
915 B
Plaintext
# QMMM with PySCF - mixture example
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units real
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atom_style full
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pair_style lj/cut/coul/long 12
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pair_modify mix arithmetic
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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kspace_style pppm 1e-5
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read_data data.mixture
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# QM atoms are IDs 1 to 9
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# MM atoms are remaining atoms
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group qm id 1:9
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group mm subtract all qm
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# remove bonds/angles between QM atoms
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# set charges to zero on QM atoms
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delete_bonds qm multi remove special
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set group qm charge 0.0
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neighbor 2.0 bin
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neigh_modify delay 0 every 1 check yes
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# QMMM dynamics
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timestep 0.01
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fix 1 all nve
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fix 2 qm mdi/qmmm direct elements N H C H Cl O H
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fix_modify 2 energy yes
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thermo_style custom step cpu temp ke evdwl ecoul epair emol elong &
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f_2 pe etotal press
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thermo 1
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run 2
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