OpenMM/SDM Build Docker Box

[Emilio Galllicchio]

So we are locked out of our offices in Brooklyn College, the network went down and we lost access to our CentOS build machine. We set out to replace it with a virtual machine to use at home.

It seems that the core OpenMM's developer community uses a docker image for this purpose, but we have not been able to locate a working version. So we built our own:

http://www.compmolbiophysbc.org/researc ... evelopment

It's geared towards our purposes (protein-ligand binding free energy calculations using the SDM method), but it could be easily modified or simplified to serve other OpenMM-based applications I think. We are posting in the hope that it helps others facing similar impediments.

I'm a 2-days old Docker user, but I would be happy to answer questions if I can.

[Shasha Feng]

Following this thread on Docker, recently I also built an OpenMM docker image with NVIDIA CUDA support to run on GPU, in an effort to containerize everything.

https://hub.docker.com/r/sha256feng/openmm-with-cuda
The related Dockerfile is also provided in the linked Github repo.