从官网下载源码，需要填写一个表格 官网：https://ambermd.org/
我下载的AmberTools21,文件比较大 500M左右
然后解压安装
tar -jxvf AmberTools21.tar.bz2
cd amber20_src/build
# optional: edit the run_cmake script to make any needed changes;
# most users should not need to do this
./run_cmake
# Next, build and install the code:
make install
执行环境变量配置脚本
source /your_dir/amber20/amber.sh
可能需要将该行命令添加到启动执行脚本~/.bashrc等位置。
安装过程中遇到问题
-
需要gfortran编译器
使用apt-get下载apt-get install gfortran -
找不到FLEX，缺少FLEX_EXECUTABLE
使用apt-get下载apt-get install flex
上述问题在没下载以下这些包依赖的情况下可能出现，先安装以下这些包以搞定依赖
sudo apt-get install -y tcsh make gcc gfortran flex bison patch bc xorg-dev libbz2-dev wget
- 遇到的conda HTTP error，这里换用清华源解决
channels:
- defaults
show_channel_urls: true
default_channels:
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/r
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/msys2
custom_channels:
conda-forge: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud
msys2: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud
bioconda: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud
menpo: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud
pytorch: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud
simpleitk: https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud