smogserver/smogopensmog repository overview

There are two types of images available, which differ based on the tag.

hip-git : this contains git versions of SMOG 2 and OpenSMOG. It also included OpenMM 8.1.1 and MDtraj. In addition, this image is built with support for HIP, which allows this container to work very well with AMD GPUs (if the proper drivers are available).

All other images are intended for educational/testing purposes only. The remaining images are built for use with CPUs, and the GPU kernels were removed. Accordingly, the performance is very slow. But, they are useful for learning the process of performing simulations with OpenSMOG.

After pulling the container, you may launch it with:

where <tagname> is either s2.4.5-os1.1.1, s2.4.4-os1.1 or gitversion. Use the same tagname when pulling the container.

When inside the container, navigate to /workdir You should see all your files from the directory that you launched the container.

To run SMOG2, simply type

To use OpenSMOG, start python:

Then load the OpenSMOG libraries

For information on using OpenSMOG, next use the command:

At this point, you should have enough information to start testing OpenSMOG on your machine. Please let the smog-server team know if you have any troubles.