It has been developed at the University of Amsterdam (Amsterdam, The Netherlands) during 2022/2024 in active collaboration with Eindhoven University of Technology (Eindhoven, Netherlands), Delft University of Technology (Delft, The Netherlands), and Northwestern University (Evanston, USA).
• Authors • Contributors • Running • Python • Dependencies • Installation Guide •
Drs. Youri Ran, University of Amsterdam
Drs. Shrinjay Sharma, Delft University of Technology
Dr. Salvador R.G. Balestra, Universidad Pablo de Olavide
Drs. Zhao Li, Northwestern University
Prof. Sofia Calero, Eindhoven University of Technology
Prof. Thijs Vlugt, Delft University of Technology
Prof. Randall Q. Snurr, Northwestern University
Dr. David Dubbeldam, University of Amsterdam
Alvaro Vazquez Mayagoitia, Argonne National Lab, contribution to openmp-implementation discussion
Anserme, better README.md and packaging
Y.A. Ran, S. Sharma, S.R.G. Balestra, Z. Li, S. Calero, T.J.H. Vlugt, R.Q. Snurr, D. Dubbeldam, "RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids", 2024, J. Chem. Phys., 161, 114106, DOI
cd examples/basic/1_mc_methane_in_box
./run
- rigid molecules and rigid framework
- multiple systems, box or framework
- grand canonical ensemble (CBMC, CFCMC, and CB/CFCMC)
- Gibbs ensemble (CBMC, CFCMC, and CB/CFCMC)
- Monte Carlo NPT ensemble
- transition matrix Monte Carlo
- Molecular Dynamics NVT ensemble (Nose-Hoover thermostat)
- binary restart
- blocking pockets
- PDB-movies, energy histograms, number of molecule histograms
- RDF, MSD-order-N, VACF, density grids (cube files)
- charge equilibration
- MC/MD hybrid move
- tail-corrections for CFCMC
- grids for rigid frameworks
- restart-file
- flexible molecules
- flexible frameworks
- reaction ensemble
- identity change
- polarization
- cell-lists for rigid frameworks
- partial molar volumes
- zeo++-type calculations
- partial molar enthalpies/volumes
- optimization
- elastic constants
- HDF5 property writing