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lots of mostly small changes ...
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
0fd1aca
..
db575e9
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-547,7
+547,7
@@
double potential_lennard_jones(t_moldyn *moldyn) {
params=moldyn->pot_params;
atom=moldyn->atom;
count=moldyn->count;
params=moldyn->pot_params;
atom=moldyn->atom;
count=moldyn->count;
- eps=params->epsilon;
+ eps=params->epsilon
4
;
sig6=params->sigma6;
sig12=params->sigma12;
sig6=params->sigma6;
sig12=params->sigma12;
@@
-559,7
+559,7
@@
double potential_lennard_jones(t_moldyn *moldyn) {
help=d*d; /* 1/r^4 */
help*=d; /* 1/r^6 */
d=help*help; /* 1/r^12 */
help=d*d; /* 1/r^4 */
help*=d; /* 1/r^6 */
d=help*help; /* 1/r^12 */
- u+=eps*(sig
12*d-sig6*help
);
+ u+=eps*(sig
6*help-sig12*d
);
}
}
}
}
@@
-579,7
+579,7
@@
int force_lennard_jones(t_moldyn *moldyn) {
atom=moldyn->atom;
count=moldyn->count;
params=moldyn->pot_params;
atom=moldyn->atom;
count=moldyn->count;
params=moldyn->pot_params;
- eps=params->epsilon;
+ eps=params->epsilon
4
;
sig6=params->sigma6;
sig12=params->sigma12;
sig6=params->sigma6;
sig12=params->sigma12;
@@
-598,11
+598,13
@@
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;
+ /* actually there would be a '-', *
+ * but f=-d/dr potential */
+ d=-12.0*h1+6.0*h2;
d*=eps;
v3_scale(&force,&distance,d);
d*=eps;
v3_scale(&force,&distance,d);
- v3_add(&(atom[
j].f),&(atom[j
].f),&force);
- v3_sub(&(atom[
i].f),&(atom[i
].f),&force);
+ v3_add(&(atom[
i].f),&(atom[i
].f),&force);
+ v3_sub(&(atom[
j].f),&(atom[j
].f),&force);
}
}
}
}
}
}