+ /* */
+
+ /* moldyn init (now si is a valid address) */
+ md.count=count;
+ md.atom=si;
+ md.potential=potential_lennard_jones;
+ md.force=force_lennard_jones;
+ //md.potential=potential_harmonic_oscillator;
+ //md.force=force_harmonic_oscillator;
+ md.cutoff=R_CUTOFF;
+ md.cutoff_square=(R_CUTOFF*R_CUTOFF);
+ md.pot_params=&lj;
+ //md.pot_params=&ho;
+ md.integrate=velocity_verlet;
+ //md.time_steps=RUNS;
+ //md.tau=TAU;
+ md.status=0;
+ md.visual=&vis;