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change tagint to double storage

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This commit is contained in:
Steve Plimpton
2022-04-19 11:49:55 -06:00
parent 44a4f3cff8
commit cc5bfd934d
14 changed files with 92 additions and 93 deletions
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2
examples/amoeba/in.ubiquitin
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@ -20,7 +20,7 @@ fix bit all amoeba/bitorsion bitorsion.ubiquitin.data
fix_modify bit energy yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
#read_data data.ubiquitin fix amtype NULL "Tinker Types"

2
examples/amoeba/in.water_box.amoeba
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@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file

2
examples/amoeba/in.water_box.hippo
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@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file

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

@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file

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

@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file

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

@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file

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

@ -12,7 +12,7 @@ dihedral_style none
fix amtype all property/atom i_amtype ghost yes
fix extra all property/atom &
i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
i_amgroup d_redID d_xaxis d_yaxis d_zaxis d_pval ghost yes
fix extra2 all property/atom i_polaxe
# read data file