X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Flennard_jones.c;h=4ff1b4371eb95dc496a66257c993f88786f25724;hp=1277c466c919d98f3137c63dbab487bd2e70bc1e;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hpb=5db010c4414a56e61298c7a42c7b7ca7ca46d40e

diff --git a/potentials/lennard_jones.c b/potentials/lennard_jones.c
index 1277c46..4ff1b43 100644
--- a/potentials/lennard_jones.c
+++ b/potentials/lennard_jones.c
@@ -25,6 +25,7 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	t_3dvec force,distance;
 	double d,h1,h2;
 	double eps,sig6,sig12;
+	double energy;
 
 	params=moldyn->pot_params;
 	eps=params->epsilon4;
@@ -41,7 +42,10 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		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);
+		energy=(eps*(sig12*h1-sig6*h2)-params->uc);
+		moldyn->energy+=energy;		/* total energy */
+		ai->e+=0.5*energy;		/* site energy */
+		aj->e+=0.5*energy;
 		h2*=d;				/* 1/r^8 */
 		h1*=d;				/* 1/r^14 */
 		h2*=6*sig6;