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Added potential gradient columns 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5222 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-11-05 23:57:29 +00:00
parent 0128dca0c5
commit fb51a67f64
3 changed files with 6 additions and 4 deletions
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3
examples/reax/in.reax.rdx
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@ -6,7 +6,8 @@ units real
atom_style charge atom_style charge
read_data data.rdx read_data data.rdx
pair_style reax 10.0 0 1.0e-6 # reax args: hbcut hbnewflag tripflag precision
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4 pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax compute reax all pair reax

6
examples/reax/in.reax.tatb
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@ -7,9 +7,9 @@ atom_style charge
read_data data.tatb read_data data.tatb
# N.B. to match reax/c, set hbnewflag = 1 # N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag precision # reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1.0e-6 #pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1.0e-6 pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4 pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax compute reax all pair reax

1
examples/reax/in.reax_c.rdx
View File

@ -39,4 +39,5 @@ timestep 1.0
dump 1 all atom 10 dump.reax.rdx dump 1 all atom 10 dump.reax.rdx
run 100 run 100