Recent Releases of ISOKANN
ISOKANN - v1.1.0
ISOKANN v1.1.0
Merged pull requests: - Girsanov 2 (#37) (@axsk) - fix negative steps in reactionpath (#38) (@MrKresse)
Closed issues: - IsoForce seems to be bugged for T != 1 (#3) - replace vectocoords by reinterpret (#5) - Girsanov for Overdamped Langevin (#6) - Alignment of molecules (#8) - VGV adaptive sampling (#12) - Clean up MOR (#13) - Release 1.0 (#17) - Change default parameters (#27) - New Features systems (#28) - Validation loss logger (#30) - Saving and Loading state / OpenMMSimulation (#31) - getxs, getcoords etc. inconsistencies (#39) - Reactive Path uses unaligned distances (#41) - Alignment is not working properly (#43)
- Jupyter Notebook
Published by github-actions[bot] over 1 year ago
ISOKANN - v0.1.0
ISOKANN v0.1.0
Merged pull requests: - Adding support for small molecule/protein system, adding options for waters/solvent, typo correction (#22) (@csecker) - Making openff.toolkit and openmmforcefields imports conditional, fixing addwater for protein only system (#23) (@csecker)
Closed issues: - Switch to using Flux.DataLoader (#2) - Save momentum in Langevin simulations (#4) - Change ys dimensions as to reflect batch in last dimension? (#7) - Clean up VGV (#10) - Look into savereactivecoord (#11) - add SimulationData type (#14) - Remove the old IsoRun (#15) - Move Molly support to Extension (#16) - pairwise distance feature cutoff parameter (#20)
- Jupyter Notebook
Published by github-actions[bot] almost 2 years ago