Docker for Amber and AmberTool 18 (included VMD and xmgrace)

Prerequisite

• Windows 10 / linux / MacOS
• Docker
• Git
• VNC Viewer
• Manually donwload AmberTools18.tar.bz2, vmd-1.9.3.tar.gz, and Amber18.tar.bz2 (license required)

Build Amber Image

Open command line, then type:

• (windows only) git config --global core.autocrlf false
• git clone https://github.com/yylonly/AmberDocker.git
• cd Amberdocker
• manually download Amber18.tar.bz2 and AmberTools18.tar.bz2 into this folder
• manually download VMD-1.9.3(linux-OpenGL Version), then rename as vmd-1.9.3.tar.gz and paste into this folder
• docker build . -t amber18:cpu (~1 hours)

Run Docker Container

• docker run --rm -p 5901:5901 -p 6901:6901 -v {SharedFolder}:/data --user 0 amber18:cpu

You host shared foleder will be mounted on /data in the container

Connect to Container

• VNC viewer via 127.0.0.1:5901 (default password vncpassword)
• Your favour web brower http://127.0.0.1:6901/vnc.html

Note that: this image have already been tested through Amber Tutorials (B0-B2)