OVITO 可视化软件(必装)
Windows Download (OVITO 3.0.0 dev349)
直接安装。装好后可测试几个原子构型:ovito_test_samples.tar.gz [10 MB]
macOS Download (OVITO 3.0.0 dev354)
Unzip the .zip file. Double-click the .dmg disk image file to open it, agree to the program license, and drag the Ovito application bundle into your Applications folder. Then start OVITO by double-clicking the application bundle.

LAMMPS 分子动力学计算软件(必装)
Windows Download LAMMPS (Windows)
安装到 C 盘默认位置(软件很小),完成后可进入软件自带的示例里测试:
1. 将 lammps 所在路径添加进系统环境变量,可查看 [添加环境变量方法.pdf]
2. 找到下述文件夹,在文件夹空白处,按住 shift 键,并点击鼠标右键,弹出菜单,找到“在此处打开命令窗口(W)”或“Windows PowerShell”,进入CMD命令行界面
C:\Program Files\LAMMPS 64-bit 1Sep2017\Examples\crack
3. 在命令行窗口中输入如下指令并回车:(其中 lmp_serial 为 lammps 程序调用名,in.crack 为 input 文件名)
lmp_serial -i in.crack
如能显示计算过程,表明 lammps 安装成功。
macOS with Homebrew (Homebrew)
LAMMPS can be downloaded, built, and configured for OS X easily with Homebrew. After installing Homebrew, you can install LAMMPS on your system with the following commands:
 brew install lammps
This will install the executable "lammps". 此处可能需要很长很长时间……
Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file:
 brew test lammps -v
Try the following line if you see error about MPI_init:
 export TMPDIR=/tmp

Gnuplot 数据图绘制软件(必装)
Windows Download gnuplot 5.2.6 (installer)
Run the installer program to install gnuplot.
Before the sixth "Next", "Select Additional Tasks", tick the final option at the bottom,
"Add application directory to your PATH environment variable"

macOS Download gnuplot 5.2.6 (gnuplot-5.2.6.pkg.zip)
3rd party OS/X binaries from csml-wiki.northwestern.edu
Prior to installing this, you need to install X11/XQuartz

Windows 推荐 Notepad++ (Download Notepad++ 7.6.4)
macOS 推荐系统自带的 TextEdit,或 Atom、Sublime Text 等

如有软件安装或 MD 课程中的任何疑问,请联系 cms.sjtu@gmail.com