v1.0.1-alpha

Full Changelog: v1.0.0-alpha...v1.0.1-alpha

meze

First pre-release of meze code.

SBL and model 0 code is fully ready for use, but model 1 is still in testing.

What's Changed

• fixed problems with ligand minimisation by @jasmin-guven in #2
• Equilibration by @jasmin-guven in #3
• Fix charge by @jasmin-guven in #4
• 12 multiprocessing breaks solvation by @jasmin-guven in #13
• Model0 by @jasmin-guven in #15
• fix path given to create_directories by @jasmin-guven in #17
• Extra edges by @jasmin-guven in #18
• Amber solvate by @jasmin-guven in #19
• Analysis by @jasmin-guven in #20
• Md by @jasmin-guven in #21
• Somd options by @jasmin-guven in #22
• Fix restraints by @jasmin-guven in #23
• run sander.MPI if equilibration raises small box error by @jasmin-guven in #24
• fix sander.mpi run by @jasmin-guven in #25
• Fix restraints by @jasmin-guven in #26
• Equil by @jasmin-guven in #27
• add option to remove restraints, e.g. for uaff by @jasmin-guven in #28
• Analysis and plots by @jasmin-guven in #29
• Md by @jasmin-guven in #30
• Update README.md by @jasmin-guven in #31
• Afe equil by @jasmin-guven in #32

Full Changelog: https://github.com/meyresearch/metalloenzymes/commits/v1.0.0-alpha