Homepage
For the gRASPA code, visit our Github page.
Capabilities
- Grand Canonical Monte Carlo (GCMC) simulations for small molecules (e.g. water/CO2/methane/...)
- Transition-Matrix Monte Carlo (TMMC) in the grand-canonical ensemble (GC-TMMC)
- Mixture adsorption Monte Carlo in the grand-canonical ensemble
- NVT-Gibbs Monte Carlo simulation (Available in Fast-Option code)
- Easy Extensions for extra-framework cations, semi-flexible frameworks (like LEGOs!)
- Machine-Learning potentials for framework-adsorbate interactions
- High-Throughput Calculation (HTC) mode (experimental)
- Intel OneAPI-SYCL version of the code for portability on Non-Nvidia platforms (experimental)
Moves
I got the ~Moves~ like:
- Translation Move
- Rotation Move
- Reinsertion Move
- Swap (Insertion/Deletion) Move
- Identity-Swap moves for mixtures
- Gibbs Volume Change moves (For NVT-Gibbs)
- Gibbs Particle Transfer moves (For NVT-Gibbs)
- Semi-flexible framework Monte Carlo moves
Backbones & Algorithms
- Configuration-Bias Monte Carlo (CBMC)
- Used in swap move, reinsertion move, identity-swap move
- The use of CBMC for swap moves can be turned off
- Continuous-Fractional-Component (CFC) coupled with CBMC (CBCFC)
- Ewald summation of Coulombic interactions