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 save_reactive_coord (#11)
- add SimulationData type (#14)
- Remove the old IsoRun (#15)
- Move Molly support to Extension (#16)
- pairwise distance feature cutoff parameter (#20)
Contributors
csecker