update spc/e data and reax/c input

2018-03-21 19:03:02 -04:00 · 2018-03-21 19:03:02 -04:00 · ad87b632ef
parent 57dbad59c0
commit ad87b632ef
2 changed files with 9030 additions and 1 deletions
--- a/bench/POTENTIALS/data.spce
+++ b/bench/POTENTIALS/data.spce
--- a/bench/POTENTIALS/in.reaxc
+++ b/bench/POTENTIALS/in.reaxc
@ -10,7 +10,7 @@ replicate	7 8 10
 velocity	all create 300.0 9999

 pair_style	reax/c NULL
-pair_coeff      * * ffield.reax 1 2 3 4
+pair_coeff      * * ffield.reax C H O N

 timestep	0.1
 fix		1 all nve