SCIGRESS 3.8.0 release notes:
  • New features:
    • Depth cueing.
    • Ambient occlusion.
    • Interface to GAMESS NEB calculations.
    • Implemented on-the-fly Density chart during MD-ME/LAMMPS simulations.
    • New MD analysis: Radius of gyration.
    • Implemented a customized location of a default SCIGRESS projects folder, defined on the first startup of SCIGRESS.
    • New formula for Mean Square Displacement analysis. It is more precise at short time displacement.
    • Energy Chart for LAMMPS (displayed during a simulation).
    • Scripted execution of engines in SCIGRESS Server.
    • New display style to visualize the Calculated Bond Order.
    • Implemented Python API:
      • to create CSF and Map objects,
      • for the automated search for a reaction between two reagents with MO-G,
      • for user-defined procedures,
      • for LAMMPS calculations,
      • to support MO-G and MD workflows.
    • Support for:
      • OPLS-UA atom type in LAMMPS. Created a new dialog for assigning the type in a convenient way,
      • Slurm Workload Manager in SCIGRESS Server,
      • high-resolution (HiDPI) screens,
      • LAMMPS on GPU (Docker- and WSL-based LAMMPS only),
      • LAMMPS calculations in a Docker container,
      • external (machine-learning, ReaxFF) potentials in LAMMPS interface,
      • LAMMPS on WSL.
  • Improvements:
    • Performance of QSAR evaluation.
    • MDL parser to handle V3000 format for >999 atoms.
    • MD Density Distribution analysis expanded to work for atoms.
    • Rendering of UNSELECTED elements for better visibility.
    • Improvements in handling of big, organic samples - fixed "form bonds" algorithm; faster PDB import; improved the performance of certain selection types in Model Explorer; implemented selection of group types.
  • Bugfixes.