diff --git a/examples/reax/in.reaxc.rdx b/examples/reax/in.reaxc.rdx index 2e13acb59c2e4fb48a3c45bca0ef76a65c4e2ef8..4794bb6a5a868a237337401694ef0d6af1e7a3e7 100644 --- a/examples/reax/in.reaxc.rdx +++ b/examples/reax/in.reaxc.rdx @@ -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 diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb index 9fbfdc4a47a79950832597ea2dfc4f58d027b76e..033331bb489c2aa3a8db75d9fa99d0e92dfa8c3a 100644 --- a/examples/reax/in.reaxc.tatb +++ b/examples/reax/in.reaxc.tatb @@ -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 &