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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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30
examples/python/in.pair_python_table
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@ -1,18 +1,18 @@
# 3d Lennard-Jones melt
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 1 box
create_atoms 1 box
mass * 1.0
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
velocity all create 3.0 87287
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
# generate tabulated potential from python variant
pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
@ -20,13 +20,13 @@ pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
pair_style table linear 2000
pair_coeff 1 1 lj_1_1.table LJ
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 lj_1_1.table