Center for Theoretical Chemical Physics Laboratory of molecular Catalysis Innovative material 有限差分方法(Finite Difference Methods) ,Verlet.算法—FORTRAN 77程序 do i=1.natoms do j=1,3 C Integrate on coordinates r(t+)=2r(t)-r(t-6)+a(t)62 xt=2.d0*xxm(j,i)-xp(j,i)-dt*dt gv(j,i)/m(i) C update momentum r(t+)-r(t-) ppm(j,i)=m(i)*(xt -xp(j,i))/(2.d0*dt) v()= C 26 save current y as yp xp(j,i)=xxm(j,i) C save new x (xt xxm(j,i)=xt enddo enddo 振华 10/14/2013 第七章-2MD方法 10造李 振 华 制 10/14/2013 第七章-2 MD 方法 10 造 有限差分方法(Finite Difference Methods)  Verlet算法——FORTRAN 77程序 do i=1,natoms do j=1,3 C Integrate on coordinates xt = 2.d0*xxm(j,i) - xp(j,i) - dt*dt * gv(j,i)/m(i) C update momentum ppm(j,i) = m(i) * (xt - xp(j,i)) / (2.d0*dt) C save current y as yp xp(j,i) = xxm(j,i) C save new x ( xt ) xxm(j,i) = xt enddo enddo 2 r(t t)  2r(t) r(t t)  a(t)t t t t t t t    2 ( ) ( ) ( )     r r v