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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2008-05-16 20:39:25 +00:00
parent 807ce54508
commit c16b5e6b9d
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58
examples/ellipse/in.gayberne
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# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
create_atoms 1 box
set group all type/fraction 2 0.1 95392
set group all quat/random 18238
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.gayberne &
tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.resquared &
# tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000

58
examples/ellipse/in.resquared
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# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
create_atoms 1 box
set group all type/fraction 2 0.1 95392
set group all quat/random 18238
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.gayberne &
# tag type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.resquared &
tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000