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make computes rdf and adf error out multi cutoff neighbor lists if needed

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Axel Kohlmeyer
2024-03-03 12:27:39 -05:00
parent a776d8425f
commit 2809428fe2
6 changed files with 108 additions and 91 deletions
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24
examples/rdf-adf/in.spce
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@ -1,22 +1,22 @@
# Liquid water RDFs and ADFs (~12 O-O-O/atom, ~1 O-H...O/atom)
units real
atom_style full
units real
atom_style full
read_data data.spce
read_data data.spce
pair_style lj/cut/coul/long 12.0 12.0
pair_coeff * * 0.0 1.0
pair_coeff 1 1 0.15535 3.166
kspace_style pppm 1.0e-6
kspace_style pppm 1.0e-6
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
# need to set bond/angle inclusion to > 0.0
# so that intramolecular pairs are included in neighbor lists (required for second ADF)
@ -26,8 +26,8 @@ neighbor 2.0 bin
timestep 2.0
neigh_modify every 1 delay 2 check yes
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0
velocity all create 300.0 6244325