gRASPA (pronounced “gee raspa”) is a GPU-accelerated Monte Carlo simulation software built for molecular adsorption in nanoporous materials, such as zeolites and metal-organic frameworks (MOFs).
To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out Cluster-Setup
A detailed installation note for gRASPA on CentOS/Ubuntu 24.04 is documented in the manual here
Examples/
folder and read more!Functionalities | gRASPA | gRASPA-fast | gRASPA-HTC |
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Simulation Types | |||
Canonical Monte Carlo (NVT-MC) |
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Grand Canonical Monte Carlo (GCMC) |
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Transition-Matrix Monte Carlo in grand canonical ensemble (GC-TMMC) |
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Mixture Adsorption via GCMC | :heavy_check_mark: | ||
NVT-Gibbs MC | :heavy_check_mark: | :heavy_check_mark: | |
Interactions | |||
Lennard-Jones (12-6) | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
Short-Range Coulomb | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
Long-Range Coulomb: Ewald Summation | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
Analytical Tail Correction | :heavy_check_mark: | :heavy_check_mark: | |
Machine-Learning Potential (via LibTorch and cppFlow) |
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Moves | |||
Translation/Rotation | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
Configurational-Bias Monte Carlo (CBMC) | :heavy_check_mark: | :heavy_check_mark: | |
Widom test particle insertion | :heavy_check_mark: | :heavy_check_mark: | |
Insertion/Deletion (without CBMC) |
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Insertion/Deletion (with CBMC) |
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Identity Swap | :heavy_check_mark: | ||
NVT-Gibbs volume change move | :heavy_check_mark: | :heavy_check_mark: | |
Gibbs particle transfer | :heavy_check_mark: | :heavy_check_mark: | |
Configurational Bias/ Continuous Fractional Components (CB/CFC) MC |
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Extra Functionalities | |||
Write: LAMMPS data file | :heavy_check_mark: | :heavy_check_mark: | :heavy_check_mark: |
Read: LAMMPS data file | :heavy_check_mark: | ||
Write: Restart files (Compatible with RASPA-2) |
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Read: Restart files | :heavy_check_mark: | :heavy_check_mark: | |
Peng-Robinson Equation of State | :heavy_check_mark: | ||
Automatic Determination of # unit cells |
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