Skip to content
Snippets Groups Projects
Select Git revision
  • dfb315004a99634c353a54d16102e80a62b3f04d
  • master default protected
2 results

md.h

Blame
    • Code owners
    Assign users and groups as approvers for specific file changes. Learn more.
    md.h 744 B 
    #ifndef MD_H
#define MD_H

void setup_fcc_lattice(rvec *x, uint natom, rvec box);
void apply_pbc(uint natom, rvec box, rvec *x);
void remove_com_velocity(uint natom, rvec *v, real *m);
real com_velocity(uint natom, rvec *v, real *m);
void rescale_temperature(uint natom, rvec *v, real *m, uint ndof, real kB, real Tnew);
void init_velocities(uint natom, rvec *v, real *m, real ndof, real kB, real Tnew);

/* these are the functions that have to be implemented */
real calc_energy_force(uint natom, rvec box, rvec *x, rvec *f);
real calc_temperature(uint ndof, real Ekin, real kB);
real calc_kinetic_energy(uint natom, rvec *v, real *m);
real leapfrog_step(uint natom, rvec *x, rvec *v, rvec *f, real *m, real dt, rvec box);


#endif /* MD_H */