Premade molecular systems for use with OpenMM.
This code was copied from the OpenMMTools project. That project is very useful, but sometimes unreliable to install on all platforms. Most of our projects simply make use of the test systems so we decided to have them installable by themselves.
For the latest release:
pip install openmm_systemsYou will also need to have OpenMM installed. Typically this is done
through conda but you can also compile your own.
Tested succesfully with:
| Python | OpenMM | Pass |
|---|---|---|
| 3.6 | 7.4.1 | ✓ |
| 3.6 | 7.3.1 | ✓ |
| 3.7 | 7.4.1 | ✓ |
| 3.7 | 7.3.1 | ✓ |
| 3.8 | 7.4.1 | ✗ |
| 3.8 | 7.3.1 | ✗ |
Using the omnia channel openmm, e.g.:
conda install -c omnia openmm=7.4.1See the noxfile.py for full test matrix.
See the info directory for the documentation and history of the project. The README serves as an index. These files are (mostly) in emacs org-mode and serve as the primary source of documentation.
See the Developers Guide for developing.