在完成一次DFTB模拟之后，会生成*.rkf文件。如果要基于前面的结果（继承原子坐标、速度）继续模拟，那么可以： 使用ADFinput打开前面模拟的*.adf文件； 点击Main > Task > MolecularDynamics方框右边的省略号； 在新窗口的restart file中选取上一次计算生成的*.rkf文件； File > Save as另存一个文件；

例如下面所示的例子，使用DFTB3模拟100个水分子的运动： 前一轮MD计算最后一次能量信息如下：

<Oct14-2016> <11:40:58>  SCC cycle:
<Oct14-2016> <11:40:58>      Cycle:   1, MaxQDiff:   0.001825214454, Energy:    -412.5042616492
<Oct14-2016> <11:40:58>      Cycle:   2, MaxQDiff:   0.000202294917, Energy:    -412.5042618518
<Oct14-2016> <11:40:58>      Cycle:   3, MaxQDiff:   0.000142151319, Energy:    -412.5042618647
<Oct14-2016> <11:40:59>      Cycle:   4, MaxQDiff:   0.000015269164, Energy:    -412.5042618724
<Oct14-2016> <11:40:59>      Cycle:   5, MaxQDiff:   0.000012631421, Energy:    -412.5042618724
<Oct14-2016> <11:40:59>      Cycle:   6, MaxQDiff:   0.000001303226, Energy:    -412.5042618724
<Oct14-2016> <11:40:59>      Cycle:   7, MaxQDiff:   0.000000897958, Energy:    -412.5042618724
<Oct14-2016> <11:40:59>      Cycle:   8, MaxQDiff:   0.000000554725, Energy:    -412.5042618724
<Oct14-2016> <11:40:59>      Cycle:   9, MaxQDiff:   0.000000055542, Energy:    -412.5042618724
<Oct14-2016> <11:41:00>      Cycle:  10, MaxQDiff:   0.000000046014, Energy:    -412.5042618724
<Oct14-2016> <11:41:00>      Cycle:  11, MaxQDiff:   0.000000005431, Energy:    -412.5042618724
<Oct14-2016> <11:41:00>  SCC Converged.
<Oct14-2016> <11:41:00>  NORMAL TERMINATION
Job 1 has finished

restart新任务的初步能量：

<Oct14-2016> <11:51:13>  DFTB 2016  RunTime: Oct14-2016 11:51:13  Nodes: 1  Procs: 2
<Oct14-2016> <11:51:13>  SCC cycle:
<Oct14-2016> <11:51:13>      Cycle:   1, MaxQDiff:   0.851756998808, Energy:    -412.4557605500
<Oct14-2016> <11:51:14>      Cycle:   2, MaxQDiff:   0.087306456492, Energy:    -412.5018966384
<Oct14-2016> <11:51:14>      Cycle:   3, MaxQDiff:   0.050145784422, Energy:    -412.5030886694
<Oct14-2016> <11:51:14>      Cycle:   4, MaxQDiff:   0.017350854702, Energy:    -412.5042184697
<Oct14-2016> <11:51:14>      Cycle:   5, MaxQDiff:   0.010109509832, Energy:    -412.5042538306
<Oct14-2016> <11:51:14>      Cycle:   6, MaxQDiff:   0.001288637794, Energy:    -412.5042615505
<Oct14-2016> <11:51:14>      Cycle:   7, MaxQDiff:   0.001018534520, Energy:    -412.5042618391
<Oct14-2016> <11:51:15>      Cycle:   8, MaxQDiff:   0.000073472968, Energy:    -412.5042618710
<Oct14-2016> <11:51:15>      Cycle:   9, MaxQDiff:   0.000045460850, Energy:    -412.5042618715
<Oct14-2016> <11:51:15>      Cycle:  10, MaxQDiff:   0.000006166243, Energy:    -412.5042618724
<Oct14-2016> <11:51:15>      Cycle:  11, MaxQDiff:   0.000004769529, Energy:    -412.5042618724
<Oct14-2016> <11:51:15>      Cycle:  12, MaxQDiff:   0.000000458267, Energy:    -412.5042618724
<Oct14-2016> <11:51:15>      Cycle:  13, MaxQDiff:   0.000000383428, Energy:    -412.5042618724
<Oct14-2016> <11:51:16>      Cycle:  14, MaxQDiff:   0.000000041191, Energy:    -412.5042618724
<Oct14-2016> <11:51:16>      Cycle:  15, MaxQDiff:   0.000000033402, Energy:    -412.5042618724
<Oct14-2016> <11:51:16>      Cycle:  16, MaxQDiff:   0.000000003470, Energy:    -412.5042618724
<Oct14-2016> <11:51:16>  SCC Converged.

可以看到第一个MD模拟最后一轮SCC收敛后，和第二个模拟第一轮SCC收敛后，能量都是-412.5042618724。确实继承了前一次模拟的原子坐标和速度信息。