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add harmonic/cut to python example folder. small tweaks to docs and examples

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This commit is contained in:
Axel Kohlmeyer
2022-03-18 17:58:30 -04:00
parent 6c6a6b7c64
commit a7fce6dc39
18 changed files with 1354 additions and 213 deletions
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58
examples/python/in.pair_python_hybrid
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@ -1,29 +1,29 @@
# 3d Lennard-Jones hybrid
units lj
atom_style atomic
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 1 box
mass * 1.0
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 1 box
mass * 1.0
region half block -0.1 4.9 0 10 0 10
set region half type 2
velocity all create 3.0 87287
velocity all create 3.0 87287
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
write_data hybrid.data
write_restart hybrid.restart
@ -32,32 +32,32 @@ clear
read_restart hybrid.restart
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
clear
units lj
atom_style atomic
units lj
atom_style atomic
read_data hybrid.data
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python py_pot.LJCutMelt lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
fix 1 all nve
thermo 50
run 250
thermo 50
run 250
shell rm hybrid.data hybrid.restart