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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4712 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 19:28:45 +00:00
parent 64f14417e7
commit 0356891730
4 changed files with 5 additions and 5 deletions
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2
examples/comb/README
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@ -5,7 +5,7 @@ Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010
All examples contains:
1. input script: in.comb.*
2. log file: log.lammps.* (the HfO2 example does not include a log file)
2. log file: log.lammps.*
3. structure file: data.* (for some examples)
Note: there is also a F90 program, elastic.f90, which can be used to

2
examples/reax/ffield.reax
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@ -1,4 +1,4 @@
Reactive MD-force field
Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter

2
examples/reax/in.reax.rdx
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@ -19,6 +19,6 @@ thermo_modify format float %15.14g
timestep 1.0
dump 1 all custom 10 dump.reax.rdx id type q xs ys zs
dump 1 all atom 10 dump.reax.rdx
run 100

4
examples/reax/in.reax.tatb
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@ -19,8 +19,8 @@ thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25