Releases: kassonlab/brer_plugin
Releases · kassonlab/brer_plugin
BRER MD extension code for GROMACS
This release establishes https://github.com/kassonlab/brer_plugin as the home for the BRER MD extension code described in
Hays, J. M., Cafiso, D. S., & Kasson, P. M. Hybrid Refinement of Heterogeneous Conformational Ensembles using Spectroscopic Data. The Journal of Physical Chemistry Letters. DOI: 10.1021/acs.jpclett.9b01407
Significant changes from the initial release:
- The Python module name is now
brer
(instead ofmyplugin
) - The project is no longer managed as a fork of https://github.com/kassonlab/sample_restraint
- The package has been updated for compatibility with GROMACS 2021 and gmxapi 0.2.
BRER plugin, initial release
See https://github.com/jmhays/sample_restraint/releases/tag/v1.0.0-BRER and
Hays, J. M., Cafiso, D. S., & Kasson, P. M. Hybrid Refinement of Heterogeneous Conformational Ensembles using Spectroscopic Data. The Journal of Physical Chemistry Letters. DOI: 10.1021/acs.jpclett.9b01407