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.