forked from lijiext/lammps
46 lines
1.1 KiB
Plaintext
46 lines
1.1 KiB
Plaintext
# Liquid water RDFs and ADFs (~12 O-O-O/atom, ~1 O-H...O/atom)
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units real
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atom_style full
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read_data data.spce
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pair_style lj/cut/coul/long 12.0 12.0
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pair_coeff * * 0.0 1.0
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pair_coeff 1 1 0.15535 3.166
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kspace_style pppm 1.0e-6
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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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bond_coeff 1 1000.00 1.000
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angle_coeff 1 100.0 109.47
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# need to set bond/angle inclusion to > 0.0
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# so that intramolecular pairs are included in neighbor lists (required for second ADF)
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special_bonds lj/coul 1.0e-100 1.0e-100 1.0
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neighbor 2.0 bin
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timestep 2.0
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neigh_modify every 1 delay 2 check yes
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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velocity all create 300.0 6244325
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thermo 100
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run 500
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reset_timestep 0
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compute gofr all rdf 100 1 1 2 2 1 2 # O-O, H-H, O-H
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compute gofa all adf 45 1 1 1 2.0 3.5 2.0 3.5 &
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2 1 1 0.0 1.2 1.5 2.5 # O-O-O, O-H...O
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fix rdf all ave/time 100 10 1000 c_gofr[*] file spce-rdf.dat mode vector
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fix adf all ave/time 10 100 1000 c_gofa[*] file spce-adf.dat mode vector
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run 1000
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