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@fgrunewald fgrunewald released this 15 Nov 11:02
· 316 commits to master since this release
v1.4.1
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Library Updates:

  • PTMA CG M3 model was added to the polyply library parameters are taken from [arXiv:2209.02072]
  • A library table, i.e., list of models available in the polyply library was added to the README and LIBRARY.md file
  • Carbohydrate parameters for Dextran were updated to the final released version, which for the time being disables branched Dextran.
  • Cellulose parameters were added to polyply according to the latest parameter definitions https://pubs.acs.org/doi/10.1021/acs.jctc.2c00757

Bug Fixes:

  • when reading the topology dihedral directives, where a single dihedral type in the itp file is matched to multiple definitions in the force-field file is now done correctly (i.e. all matches are generated).

Improvements

  • Defining a name and output path for gen_params are now optional. By default the name polymer is given with the file called polymer.itp in the current working directory

Full Changelog: v1.4.0...v1.4.1

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