From 3ae508356094ce65a47ad777cf64ff73cc314f7d Mon Sep 17 00:00:00 2001 From: athomps Date: Mon, 4 Mar 2013 19:19:54 +0000 Subject: [PATCH] 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 --- examples/reax/in.reaxc.rdx | 2 +- examples/reax/in.reaxc.tatb | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/reax/in.reaxc.rdx b/examples/reax/in.reaxc.rdx index 2e13acb59c..4794bb6a5a 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 9fbfdc4a47..033331bb48 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 &