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Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9560 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2013-03-04 19:19:54 +00:00
parent cc237b52a6
commit 3ae5083560
2 changed files with 3 additions and 3 deletions
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2
examples/reax/in.reaxc.rdx
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@ -7,7 +7,7 @@ atom_style charge
read_data data.rdx
pair_style reax/c control.reax_c.rdx
pair_coeff * * ffield.reax 1 2 3 4
pair_coeff * * ffield.reax C H O N
compute reax all pair reax/c

4
examples/reax/in.reaxc.tatb
View File

@ -7,7 +7,7 @@ atom_style charge
read_data data.tatb
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
pair_coeff * * ffield.reax C H O N
compute reax all pair reax/c
@ -31,7 +31,7 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#fix 3 all reax/c/bonds 1 3 5 bonds.reaxc
fix 4 all reax/c/bonds 5 bonds.reaxc
thermo 5
thermo_style custom step temp epair etotal press &