SCIGRESS 3.5.0 release notes:
  • New features:
    • MD-ME calculations in Spreadsheet.
    • Density Distribution analysis of MD-ME maps.
    • Smart relaxation - it lasts until "Length of Run" or annealing is accomplished.
    • Support for UFF force field assignment with an external utility. Can be used for any sample in calculations with LAMMPS.
    • Calculation of refraction index in Quantum ESPRESSO interface.
    • Support for variable cell in Quantum ESPRESSO interface.
    • Bonds are created automatically in imported GAMESS log files.
    • Timestamp displayed in movies created for MD simulations.
    • Implemented parsing of CRYSIN section of mol2 file format.
    • Interface to Open Grid Scheduler.
    • Support for parallelized remote calculations in Spreadsheet
  • Improvements:
    • MD-ME fixed to handle samples with over 46340 atoms.
    • Much improved support for basis sets in GAMESS interface.
    • Support for PM6-D3H4 and PM6-D3H4X keywords in MOPAC interface.
    • Superimpose Sequences redesigned to allow multiple probes to one target at once.
    • Many improvements in queue-based calculations (Open Grid Engine, PBS Pro).
    • Switched to another PubChem interface in Spreadsheet. It made querying much faster.
    • Improved installer: prevent installation if destination folder already exists (manual deletion required by user).
    • Fixed and much improved detaching of Spreadsheets being calculated remotely.
  • Bugfixes.