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add special_bonds command to water examples

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This commit is contained in:
Steve Plimpton
2021-09-27 14:29:11 -06:00
parent b6187b1989
commit 7eba439388
6 changed files with 12 additions and 0 deletions
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2
examples/amoeba/in.water_box.amoeba
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@ -24,6 +24,8 @@ read_data data.water_box.amoeba fix amtype NULL "Tinker Types"
pair_style amoeba
pair_coeff * * amoeba_water.prm amoeba_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial

2
examples/amoeba/in.water_box.hippo
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@ -24,6 +24,8 @@ read_data data.water_box.hippo fix amtype NULL "Tinker Types"
pair_style hippo
pair_coeff * * hippo_water.prm hippo_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial

2
examples/amoeba/in.water_dimer.amoeba
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@ -24,6 +24,8 @@ read_data data.water_dimer.amoeba fix amtype NULL "Tinker Types"
pair_style amoeba
pair_coeff * * amoeba_water.prm amoeba_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial

2
examples/amoeba/in.water_dimer.hippo
View File

@ -24,6 +24,8 @@ read_data data.water_dimer.hippo fix amtype NULL "Tinker Types"
pair_style hippo
pair_coeff * * hippo_water.prm hippo_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial

2
examples/amoeba/in.water_hexamer.amoeba
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@ -24,6 +24,8 @@ read_data data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
pair_style amoeba
pair_coeff * * amoeba_water.prm amoeba_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial

2
examples/amoeba/in.water_hexamer.hippo
View File

@ -24,6 +24,8 @@ read_data data.water_hexamer.hippo fix amtype NULL "Tinker Types"
pair_style hippo
pair_coeff * * hippo_water.prm hippo_water.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
# thermo output
compute virial all pressure NULL virial