Examples

Here are a few examples of using the gRASPA code. Click on them to view more!

Basic GCMC simulation

• running a simple GCMC simulation in gRASPA
• Detailed Explanation
• Simulation Files

NU-2000 Linker Rotation

• Rotate a part of your MOF, xylene adsorption
• Detailed Explanation
• Simulation Files

Energy Comparison: gRASPA vs RASPA-2

• van der Waals and Coulombic energies explained
• Detailed Explanation

Mixture GCMC of CO2/Methane

• Tutorial of Mixture GCMC (with Identity Swap moves)
• Detailed Explanation
• Simulation Files

ML potential for framework-adsorbate interactions

• better energy descriptions
• Detailed Explanation
• Simulation Files