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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3952 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-04-02 16:59:55 +00:00
parent 75c51a178d
commit b285c11726
7 changed files with 50 additions and 6 deletions
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2
examples/colloid/in.colloid
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@ -29,7 +29,7 @@ pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0
fix 2 all enforce2d fix 2 all enforce2d
dump 1 all atom 200 dump.colloid dump 1 all atom 200 dump.colloid

2
examples/ellipse/in.ellipse.gayberne
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@ -47,7 +47,7 @@ dump 1 all custom 100 dump.ellipse.gayberne &
#dump 1 all custom 100 dump.ellipse.resquared & #dump 1 all custom 100 dump.ellipse.resquared &
# id type x y z quatw quati quatj quatk # id 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 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0
fix 2 all enforce2d fix 2 all enforce2d
compute_modify 1_temp extra ${dof} compute_modify 1_temp extra ${dof}

2
examples/ellipse/in.ellipse.resquared
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@ -47,7 +47,7 @@ timestep 0.002
dump 1 all custom 100 dump.ellipse.resquared & dump 1 all custom 100 dump.ellipse.resquared &
id type x y z quatw quati quatj quatk id 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 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0
fix 2 all enforce2d fix 2 all enforce2d
compute_modify 1_temp extra ${dof} compute_modify 1_temp extra ${dof}

44
examples/min/in.min.box Normal file
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@ -0,0 +1,44 @@
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
dimension 2
atom_style atomic
lattice sq2 0.8442
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
thermo 100
run 1000
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 1000
thermo_style custom step temp pe pxx pyy pxy
min_modify line quadratic
minimize 0.0 1.0e-3 10000 100000

2
examples/nemd/in.nemd
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@ -21,7 +21,7 @@ pair_coeff * * 1.0 1.0 1.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 every 1 neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0 fix 1 all nvt/sllod temp 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd id type x y z dump 1 all custom 500 dump.nemd id type x y z

2
examples/peptide/in.peptide
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@ -20,7 +20,7 @@ timestep 2.0
thermo_style multi thermo_style multi
thermo 50 thermo 50
fix 1 all nvt 275.0 275.0 100.0 fix 1 all nvt temp 275.0 275.0 100.0
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
group peptide type <= 12 group peptide type <= 12

2
examples/prd/in.prd
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@ -64,7 +64,7 @@ pair_coeff * * Si.sw Si
thermo 10 thermo 10
fix 1 all nvt $t $t 0.1 fix 1 all nvt temp $t $t 0.1
timestep 1.0e-3 timestep 1.0e-3
neighbor 1.0 bin neighbor 1.0 bin