tersoff MAYBE fixed now!

[physik/posic.git] / potentials / lennard_jones.c

diff --git a/potentials/lennard_jones.c b/potentials/lennard_jones.c
index 1738ea547c0e8600a4f0c8a6f06d8c2cd026a9b1..1277c466c919d98f3137c63dbab487bd2e70bc1e 100644 (file)
--- a/potentials/lennard_jones.c
+++ b/potentials/lennard_jones.c
@@ -35,10 +35,11 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        v3_sub(&distance,&(aj->r),&(ai->r));
        if(bc) check_per_bound(moldyn,&distance);
-       d=v3_absolute_square(&distance);        /* 1/r^2 */
+       d=v3_absolute_square(&distance);        /* r^2 */
        if(d<=moldyn->cutoff_square) {
                d=1.0/d;                        /* 1/r^2 */
                h2=d*d;                         /* 1/r^4 */
+               h2*=d;                          /* 1/r^6 */
                h1=h2*h2;                       /* 1/r^12 */
                moldyn->energy+=(eps*(sig12*h1-sig6*h2)-params->uc);
                h2*=d;                          /* 1/r^8 */