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testing
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
08901c7
..
3d669d2
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-199,9
+199,10
@@
int moldyn_integrate(t_moldyn *moldyn) {
/* check for visualiziation */
// to be continued ...
/* check for visualiziation */
// to be continued ...
- if(!(i%1
00))
+ if(!(i%1
)) {
visual_atoms(moldyn->visual,i*moldyn->tau,
moldyn->atom,moldyn->count);
visual_atoms(moldyn->visual,i*moldyn->tau,
moldyn->atom,moldyn->count);
+ }
}
return 0;
}
return 0;
@@
-321,7
+322,7
@@
int force_lennard_jones(t_moldyn *moldyn) {
h1*=h2; /* 1/r^14 */
h1*=sig12;
h2*=sig6;
h1*=h2; /* 1/r^14 */
h1*=sig12;
h2*=sig6;
- d=
-12.0*h1+
6.0*h2;
+ d=
12.0*h1-
6.0*h2;
d*=eps;
v3_scale(&force,&distance,d);
v3_add(&(atom[j].f),&(atom[j].f),&force);
d*=eps;
v3_scale(&force,&distance,d);
v3_add(&(atom[j].f),&(atom[j].f),&force);