Vermouth

Latest version: v0.13.0

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0.9.4

Bug Fixes
* molecule now exposes a box attribute which stores box coordinates read from PDB or GRO files 537
* the PDB parser now correctly propagates the box coordinates to the molecule objects

0.9.3

New Features & Updates
* All modifications for all protonation states in Martini3 were added. Automatic detection of protonation states should work. Limited support for selected M2 force-fields has been added. Protonation state modifications are supported when mapping from AMBER or CHARMM 529

Bug Fixes
* small lint of bin/martinize2 executable 532
* a typo in pdb.py which caused DSSP to fail was fixed. Thank you juminlee! 524

0.9.2

New Features & Updates
* The citation bib text was added to the README 494
* Nodes are sorted to group residues unless the Go model is requested 469 & 520
* A parser to read [ meta ] information on molecules was added to the ff parsers 517
* Box vectors for coordinates files (.gro/.pdb) are now parsed and exposed 516

Bug Fixes
* Code coverage reporting is updated to the latest standard 515
* A DSSP version check was implemented and the DSSP exe can be deleted from CLI again 506

**Full Changelog**: https://github.com/marrink-lab/vermouth-martinize/compare/v0.9.1...v0.9.2

0.9.1

What's Changed
* Undo premature optimization in ff loglevel parser by pckroon in https://github.com/marrink-lab/vermouth-martinize/pull/493

0.9.0

What's Changed
* Add option to generate log entries from .ff files by pckroon in https://github.com/marrink-lab/vermouth-martinize/pull/474
* Update README with arXiv badge

0.8.1

Dependency Updates
* DSSP version 3.0.0 becomes the only supported version. The DSSP processor now raises an error in case any other version is used.
* CI checks are run on Ubuntu20.04 due to DSSP 3 being unavailable for the newer ubuntu versions

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