Basic principles ofMd and MC. molecular dynamics From a given initial condition(positions and momenta), the trajectories of all the molecules are generated by solving the equations of motion(Newton equation for classical dynamics or time-dependent schrodinger equation for quantum dynamics) onte carlo Different configurations are generated by using a stochastic methodsBasic principles of MD and MC: Molecular dynamics From a given initial condition (positions and momenta), the trajectories of all the molecules are generated by solving the equations of motion (Newton equation for classical dynamics or time-dependent Schrödinger equation for quantum dynamics). Monte Carlo Different configurations are generated by using a stochastic methods