OpenMM/SDM Build Docker Box
Posted: Fri Apr 03, 2020 12:03 pm
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.
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.
