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目录

如何模拟撞击

本例以两个铁片层的撞击。事实上，模拟团簇对表面的撞击，设置方式也是一摸一样的。下载本例计算输入输出文件（点击）

1，建模

在美国矿物学家晶体结构数据库可以下载Fe晶体:

Fe体心立方晶体

ADFinput > File > Import Coordinates：

之后点击右下角的四个圆点图标，将默认的3*3*3周期显示切换成只显示一个周期：

创建5*5*5的超包：

切换到ReaxFF模块：

点击View > Axises显示坐标系：

之后删掉中间的原子层，保留两层（垂直于Z轴），并将Cell的C方向拉长到54.25埃：

并设置模拟参数如下：

详细的模拟参数，参考：案例：398K下H2与F2摩尔比1:1的反应（ReaxFF基本参数范例详解）

2，设置撞击参数

修改*.run文件：

在任意一个eor字段后面，增加如下内容： 

cat > vels <<eor
Lattice parameters:
 14.25000000    14.25000000    54.25000000
 90.00000000    90.00000000    90.00000000
     50 Atom coordinates (Angstrom):
 1.4250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
-4.2750000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
 1.4250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
-1.4250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
 4.2750000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
 7.1250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
 7.1250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
-1.4250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
-1.4250000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
 4.2750000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
 1.4250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
 7.1250000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
 1.4250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
 4.2750000000000000+00  -4.2750000000000000+00   7.1250000000000000+00    Fe
 7.1250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
 4.2750000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
 4.2750000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
-1.4250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
-4.2750000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
-1.4250000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
-4.2750000000000000+00  -1.4250000000000000+00   7.1250000000000000+00    Fe
-4.2750000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe
 1.4250000000000000+00   4.2750000000000000+00   7.1250000000000000+00    Fe 
-4.2750000000000000+00   7.1250000000000000+00   7.1250000000000000+00    Fe
 7.1250000000000000+00   1.4250000000000000+00   7.1250000000000000+00    Fe
-5.7000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
 0.0000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
 2.8500000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
-2.8500000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe 
-2.8500000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
 0.0000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe 
 2.8500000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
-5.7000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
-5.7000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe 
 5.7000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
-2.8500000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
 0.0000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe 
 2.8500000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe
-2.8500000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe
 5.7000000000000000+00  -2.8500000000000000+00  -5.7000000000000000+00    Fe
 2.8500000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
-2.8500000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
 0.0000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
 5.7000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe
 5.7000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
-5.7000000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe
 0.0000000000000000+00   2.8500000000000000+00  -5.7000000000000000+00    Fe
 2.8500000000000000+00   0.0000000000000000+00  -5.7000000000000000+00    Fe 
-5.7000000000000000+00  -5.7000000000000000+00  -5.7000000000000000+00    Fe 
 5.7000000000000000+00   5.7000000000000000+00  -5.7000000000000000+00    Fe 
Atom velocities (Angstrom/s):
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00   0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
0.000000000000000D+00   0.000000000000000D+00  -0.999754312886992D+11
Atom accelerations (Angstrom/s**2):
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00   0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
0.000000000000000D+00   0.000000000000000D+00  -0.313616213868668D+27
MD-temperature (K):
0.298000000000000D+03
eor

这段内容，对数字的格式要求非常严格，也就是数字的位数，必须和上述一致。上述四组数字，分别描述ADFinput中50个原子的坐标、速度、加速度、温度。

如果运行出现问题，最好参考本例*.run文件，在上面进行修改。

3，运行任务

在ADFjobs窗口，选中该任务，之后点击Job > Run提交任务。

在SCM Logo > Movie，查看GCMC模拟的动画过程。动画观看（点击）

上述设置的速度相反、加速度也相反，因此必然会撞击在一起：

第1帧：

逐渐接近

初步接触：

撞击：

撞在一起后，互相速度抵消，在该位置进行平衡的热振动，并发生不规则的形变。

adf/collapse.1484487195.txt.gz · 最后更改: 2017/01/15 21:33 由 liu.jun

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