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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof

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This commit is contained in:
Steve Plimpton
2017-03-23 15:31:27 -06:00
parent dcede304df
commit 44841f6891
42 changed files with 316 additions and 154 deletions
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4
examples/ellipse/in.ellipse.gayberne
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@ -19,7 +19,7 @@ set group all quat/random 18238
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra/dof ${dof}
velocity all create 2.4 87287 loop geom
@ -52,7 +52,7 @@ fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
mtk no pchain 0 tchain 1
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra/dof ${dof}
# equilibrate to shrink box around dilute system

4
examples/ellipse/in.ellipse.resquared
View File

@ -19,7 +19,7 @@ set group all quat/random 18238
compute rot all temp/asphere
group spheroid type 1
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra/dof ${dof}
velocity all create 2.4 87287 loop geom
@ -52,7 +52,7 @@ fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
mtk no pchain 0 tchain 1
fix 2 all enforce2d
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra/dof ${dof}
# equilibrate to shrink box around dilute system