Culgi 9.0 with embedded molecular database

Culgi 9.0 is officially released and our users can upgrade their version starting this week. The NWChem quantum chemistry module introduced in Culgi 8.0 is further improved to allow for orbital visualization and the treatment of surfaces, while the Monte Carlo engine can now handle free energy calculations. Starting with Culgi 9.0, a database of 25000 molecules with relevance to the computational chemistry community is added to our software package.

A selection of improvements:

  • NWChem
    • Plane wave QM calculations
    • Import and visualization of HOMO and LUMO orbitals

 

  • Monte Carlo
    • Grand canonical ensemble for atomistic simulations
    • Extension to soft-core particle models
    • Additional hybrid MC/MD move

 

  • Database of 25000 molecules with pre-calculated quantum properties

 

  • User Interface
    • New Plotter setup
    • Manual rotation of molecules
    • Manual positional restriction of atoms
    • More plotter commands on script level