User Notes
- PySIMM Settings for Polymer Consistent Force Field (PCFF) now work correctely with Sulfur atoms
- A new module added that facilates the geometrical analysis of the molecular system and graphical representation of various force field terms
- The default behaviour of MC/MD application now is to retain all guest molecules inside the host framework after each MD step
- Umbrella functional form of improper angles is now default for DREIDING force field
Developer Notes
- Refactoring the input/output methods of the LAMMPS class to acheave higher flexibility and versatility in running custom LAMMPS tasks
- Tests of all examples and some other API features are employed through Python-test (PyTest) infrastructure
- Dimensions of the simulation box inside the system (dx-dy-dz) are set up as properties now