Skip to content

Amber docker images for molecular dynamics

Notifications You must be signed in to change notification settings

samburger/AmberDocker

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

17 Commits
 
 
 
 
 
 

Repository files navigation

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

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

About

Amber docker images for molecular dynamics

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Shell 75.1%
  • Dockerfile 24.9%