+ /* check kinetic energy */
+
+ e=get_e_kin(si,count);
+ printf("kinetic energy: %f\n",e);
+ printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
+
+ /* check total momentum */
+ p=get_total_p(si,count);
+ printf("total momentum: %f\n",v3_norm(&p));
+
+ /* check potential energy */
+ md.count=count;
+ md.atom=si;
+ md.potential=potential_lennard_jones;
+ md.force=force_lennard_jones;
+ md.cutoff_square=((LC_SI/4.0)*(LC_SI/4.0));
+ md.pot_params=&lj;
+ md.force=NULL;
+ md.status=0;
+
+ lj.sigma6=3.0/16.0*LC_SI*LC_SI;
+ help=lj.sigma6*lj.sigma6;
+ lj.sigma6*=help;
+ lj.sigma12=lj.sigma6*lj.sigma6;
+ lj.epsilon=1;
+
+ u=get_e_pot(&md);
+
+ printf("potential energy: %f\n",u);
+ printf("total energy (1): %f\n",e+u);
+ printf("total energy (2): %f\n",get_total_energy(&md));
+
+ md.dim.x=a*LC_SI;
+ md.dim.y=b*LC_SI;
+ md.dim.z=c*LC_SI;
+
+ /*
+ * let's do the actual md algorithm now
+ *
+ * integration of newtons equations
+ */
+
+ /* close */
+