安装 amber

1. amber 介绍
2. amber安装
   2.1 下载解压
   官网 http://ambermd.org/GetAmber.php#ambertools
   移动到/usr/local/bin
   解压tar -jxvf AmberTools19.tar.bz2
   2.2 configure
   使用如下命令
   ./configure -noX11 --skip-python gnu
   其中：

-noX11 不安装图形用户界面，amber的图形用户界面很垃圾，不要装了
--skip-python 使用python安装补丁的时候失败，所以跳过python
gnu 使用gcc等编译器

完成后显示如下提示

Environment resource files are provided to set the proper environment
variables to use AMBER and AmberTools. This is required to run any Python
programs (like MMPBSA.py, ParmEd, MCPB.py, and pytraj)

If you use a Bourne shell (e.g., bash, sh, zsh, etc.), source the
/usr/local/amber18/amber.sh file in your shell. Consider adding the line
test -f /usr/local/amber18/amber.sh && source /usr/local/amber18/amber.sh
to your startup file (e.g., ~/.bashrc)

If you use a C shell (e.g., csh, tcsh), source the
/usr/local/amber18/amber.csh file in your shell. Consider adding the line
test -f /usr/local/amber18/amber.csh && source /usr/local/amber18/amber.csh
to your startup file (e.g., ~/.cshrc)

NOTE: MacOS users might need to add the content to ~/.bash_profile file
(You need to do the above before running ‘make install’)

2.3编译

make clean
make

2.4 设置环境变量
将如下行添加在用户下的.bashrc文件中即可(对于使用bash的系统，例如buntu、centos…)

test -f /usr/local/amber18/amber.sh && source /usr/local/amber18/amber.sh