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@derekbrokeit
Created June 13, 2013 04:10
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Testing extent to which airebo can be modified for better graphite
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 6e1edb1..1d491d0 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -709,6 +709,9 @@ void PairAIREBO::FLJ(int eflag, int vflag)
rljmax = sigcut * rljmin;
rljmin = sigmin * rljmin;
+ rljmin = 3.816370964251868;
+ rljmax = cutlj * sigma[itype][jtype];
+
if (rij > rljmax) {
slw = 0.0;
dslw = 0.0;
@@ -738,12 +741,13 @@ void PairAIREBO::FLJ(int eflag, int vflag)
Str = Sp2(rij,rcLJmin[itype][jtype],rcLJmax[itype][jtype],dStr);
VA = Str*cij*VLJ;
if (Str > 0.0) {
- scale = rcmin[itype][jtype] / rij;
- delscale[0] = scale * delij[0];
- delscale[1] = scale * delij[1];
- delscale[2] = scale * delij[2];
- Stb = bondorderLJ(i,j,delscale,rcmin[itype][jtype],VA,
- delij,rij,f,vflag_atom);
+ Stb = 1.0;
+ /* scale = rcmin[itype][jtype] / rij; */
+ /* delscale[0] = scale * delij[0]; */
+ /* delscale[1] = scale * delij[1]; */
+ /* delscale[2] = scale * delij[2]; */
+ /* Stb = bondorderLJ(i,j,delscale,rcmin[itype][jtype],VA, */
+ /* delij,rij,f,vflag_atom); */
} else Stb = 0.0;
fpair = -(dStr * (Stb*cij*VLJ - cij*VLJ) +
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