params=moldyn->pot_params;
atom=moldyn->atom;
count=moldyn->count;
- eps=params->epsilon;
+ eps=params->epsilon4;
sig6=params->sigma6;
sig12=params->sigma12;
help=d*d; /* 1/r^4 */
help*=d; /* 1/r^6 */
d=help*help; /* 1/r^12 */
- u+=eps*(sig12*d-sig6*help);
+ u+=eps*(sig6*help-sig12*d);
}
}
atom=moldyn->atom;
count=moldyn->count;
params=moldyn->pot_params;
- eps=params->epsilon;
+ eps=params->epsilon4;
sig6=params->sigma6;
sig12=params->sigma12;
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);
- 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);
}
}
}