multiscalemodeling-md-lecture-3分子动力学课件.pdfVIP

Energy minimization When atoms move they most likely approach to a state of minimum local energy, step by step    if f x 0 x t x  i i i   i   else x t 0  i  t is measured by time step, t How to quickly minimize the energy of a pendulum? Energy surface i M Energy surface i M Energy minimization approaches 1) different ``attraction basins in the energy landscape 2) relaxed state (at the bottom of the basin in the energy landscape) 3) local minimum and global minimum 4) transition state : from one state to another overcome energy barriers 5) finding optimal structure: the optimal structure would then be the one with the lowest energy Gradient descent Steepest Descent (SD) Conjugate Gradient (CG) Methods The 1st MD simulation for 10 LJ particles Approaching to a state of minimized energy Energy time How to prepare you reports on MD simulations? Atomistic potentials 2 many-body potentials （） beyond L-J：embedded atom methods (EAM) non-bonded interaction many-bod