37 lines
736 B
Plaintext
37 lines
736 B
Plaintext
# SiO2 for COMB potential
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#variable out index default
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#log log.${out}
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units metal
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atom_style charge
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read_data data.comb
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mass 1 28.0855
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group type1 type 1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Si O
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neighbor 0.5 bin
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neigh_modify every 10 delay 0 check yes
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timestep 0.0002
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thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol
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thermo_modify norm yes
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velocity all create 300.0 3482028
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fix 1 all nvt temp 300.0 300.0 0.1
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fix 2 all qeq/comb 5 0.005 file fq.dat
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thermo 10
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run 100
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