SCIGRESS 3.10.0 release notes:
  • New features:
    • SCIGRESS can now utilize 8 processor cores, drastically increasing performance in demanding tasks.
    • Implemented a generator of polymer cross-links.
    • Enhanced the support for generating machine-learning-based potentials for LAMMPS using DeePMD and Quantum ESPRESSO. This workflow is also accessible as a Jupyter notebook via the SCIGRESS API.
    • Implemented Action -> Embed Conformer that fixes geometry with RDKit library.
    • Implemented support for the current MOPAC binary.
    • Implemented SMILES import. Can be imported individually (Ctrl-V from clipboard or Action -> Insert from SMILES...). Can be imported from CSV as individual samples or as a Chemical Spreadsheet.
  • Improvements:
    • Fixed EEM calculations in MD-ME.
    • Fine-tuned FastDock parameters for better and more reproducible docking results.
    • Added support for a silent (massive) installation with a separate configuration file.
  • Bugfixes.