Computational Chemistry | Skills Pool

Computational Chemistry | Skills Pool

# Example: Velocity Verlet integration
def velocity_verlet(r, v, a, dt, potential_fn):
    """Integrate Newton's equations of motion."""
    # Half-step velocity update
    v_half = v + 0.5 * a * dt
    
    # Full position update
    r_new = r + v_half * dt
    
    # Calculate new forces
    a_new = -grad(potential_fn, r_new) / mass
    
    # Full velocity update
    v_new = v_half + 0.5 * a_new * dt
    
    return r_new, v_new, a_new