0.2.0 Support for Charged Ligands

fjclark released this 22 Nov 16:18

· 162 commits to main since this release

4cbfe4a

What's Changed

Added support for charged ligands using the co-alchemical ion approach (see https://a3fe.readthedocs.io/en/latest/guides.html#abfe-with-charged-ligands). By @fjclark in #10
Added tests for parameterisation. By @fjclark in #10
Made detection of username more robust (see #8). By @fjclark in #10
Fixed bug arising from incorrect removal of “is_equilibrated” method (37de921). By @fjclark in #10

Full Changelog: https://a3fe.readthedocs.io/en/latest/CHANGELOG.html

Contributors

fjclark

Assets 2