- ho.spring_constant=4.0*LJ_EPSILON_SI;
-
- u=get_e_pot(&md);
-
- printf("potential energy: %.40f [J]\n",u);
- printf("total energy (1): %.40f [J]\n",e+u);
- printf("total energy (2): %.40f [J]\n",get_total_energy(&md));
-
- md.dim.x=a*LC_SI;
- md.dim.y=b*LC_SI;
- md.dim.z=c*LC_SI;