SCIGRESS FQ 3.4.4 release notes:
  • Interface to Quantum ESPRESSO.
  • Interface to AmberTools (Antechamber).
  • Raman Transitions.
  • New Spreadsheet properties:
    • Bicerano Refractive Index,
    • Polymer density.
  • Implemented massive import of non-CSF samples.
  • Improved display performance of large systems: displayed as wireframe.
  • Implemented extracting of bond order and improved extracting of partial charges from GAMESS output.
  • Implemented possibility of editing input file before starting the calculations for Quantum ESPRESSO, LAMMPS and GAMESS.
  • Implemented saving a movie for molecular animation and IR vibration.
  • Implemented adjusting the position of atoms and groups numerically.
  • Improved SCIGRESS licensing mechanism.
  • Bugfixing.