![?php echo $this->grid['title_'.$this->lang()]; ?>](/public/images/0/20250529_scigres_3_9_1.png)
SCIGRESS 3.9.1 release notes:
- New features:
- Implemented the Kremer-Grest model for efficient simulation of large polymers. SCIGRESS can generate polymer structures as chains of Kremer-Grest beads, automatically produce corresponding LAMMPS potential parameters, and run simulations using the LAMMPS engine.
- Added 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 calculation of the Pair Correlation Function for selected atom pairs between two molecules.
- Implemented a Volumetric Properties dialog that displays the length, width, depth, solvent-accessible surface area, and volume of a molecule.
- Created a semi-crystalline cell builder for polymer samples.
- Improvements:
- Fine-tuned FastDock genetic algorithm settings for improved performance.
- Significantly improved conformer generation quality, leveraging the RDKit library.
- Fixed the inter-project transfer of project items.
- Introduced additional options to specify direction in Mean Square Displacement analysis.
- Added support for one-dimensional periodicity in MO-G calculations for polymers.
- Added support for external text editors.
- Enhanced the Adjust Periodic Cell dialog with four additional operations: insert vacuum, shift atoms along an axis, flip atoms along an axis, and rotate the cell around a selected axis.
- Bugfixes.