SCIGRESS 2.7 (3.2) - release notes:
- Automated QSAR analysis (Enhanced Replacement Method and Genetic Algorithm) - builds linear regression models for molecules in the Spreadsheet. Linear regression models are easy to interpret and quantify.
- LAMMPS interface for all supported platforms - SCIGRESS can now create input files and run LAMMPS Molecular Dynamics Simulator experiments. LAMMPS is open source classical molecular dynamics software.
- Transparent handling of calculations on cloud and grid computing systems (currently PL-Grid, more coming) - SCIGRESS has now possibility of running experiments on academic supercomputers. Currently this functionality is limited to Poland. Please contact our support if you think that we should add new public computing center to our supported servers.
- Protein cleaning (missing atoms, residues, loops) function - an automated tool for repairing common problems with PDB files. Helps preparing input structures for docking and quantum calculations.
- GAMESS support on Mac OS X.
- Batch procedures for SCIGRESS calculations - user can prepare calculations and run them sequentially overnight or during weekend.
- Fastdock code optimization (Grid pre-calculation) - the common calculations for all the ligands have been separated and are executed before screening procedure starts.
- Fastdock default genetic algorithm parameters optimization.
- NMR spectra from DGauss calculations.
- Windows 10 support.
- Various bug fixes.