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new key files for water box example

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This commit is contained in:
Steve Plimpton
2022-04-08 15:00:54 -06:00
parent 46f88011bd
commit 3039d10742
4 changed files with 43 additions and 2 deletions
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19
examples/amoeba/amoeba_water_box.key Normal file
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@ -0,0 +1,19 @@
parameters ./amoeba.prm
digits 10
openmp-threads 1
ewald
ewald-alpha 0.4
pewald-alpha 0.5
pme-grid 50 50 50
neighbor-list
a-axis 18.643
cutoff 7
taper 6
polar-eps 1e-5
usolve-diag 1.0

22
examples/amoeba/hippo_water_box.key Normal file
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@ -0,0 +1,22 @@
parameters ./hippo.prm
digits 8
verbose
ewald
ewald-alpha 0.4
pewald-alpha 0.5
dewald
dewald-alpha 0.45
dpme-grid 16 16 16
neighbor-list
a-axis 18.643
cutoff 7
taper 6
polar-eps 1e-5
usolve-diag 1.0

2
examples/amoeba/in.water_box.amoeba
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@ -22,7 +22,7 @@ read_data data.water_box.amoeba fix amtype NULL "Tinker Types"
# force field
pair_style amoeba
pair_coeff * * amoeba_water.prm amoeba_water.key
pair_coeff * * amoeba_water.prm amoeba_water_box.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes

2
examples/amoeba/in.water_box.hippo
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@ -22,7 +22,7 @@ read_data data.water_box.hippo fix amtype NULL "Tinker Types"
# force field
pair_style hippo
pair_coeff * * hippo_water.prm hippo_water.key
pair_coeff * * hippo_water.prm hippo_water_box.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes