raspalib 3.1.0

A general purpose classical simulation package

RASPA3

This software is a general purpose classical simulation package.

It has been developed at the University of Amsterdam (Amsterdam, The Netherlands) during 2022/2026 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 •

Authors

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

Contributors

Olivier Marchand, equitable binning and site resolved density grid support
Alvaro Vazquez Mayagoitia, Argonne National Lab, contribution to openmp-implementation discussion
Anserme, better README.md and packaging

Citing RASPA3

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

Running

cd examples/basic/1_mc_methane_in_box
./run

Implemented so far

• 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
• writing and reading restart-files
• external field interpolation grids

Experimental

• flexible molecules (CBMC)
• partial insertion move

Todo-list

• flexible molecules (MD)
• zeo++-type calculations
• flexible frameworks
• reaction ensemble
• identity change
• polarization
• cell-lists for rigid frameworks
• partial molar volumes
• partial molar enthalpies/volumes
• optimization
• elastic constants
• HDF5 property writing