RASPA

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RASPA
RASPA-logo.png
RASPA logo
Developer(s) David Dubbeldam (University of Amsterdam, The Netherlands), Sofia Calero (University Pablo de Olavide, Seville, Spain), Thijs J.H. Vlugt (Delft University of Technology, The Netherlands), Donald Ellis (Northwestern University, Evanston, USA), and Randall Q. Snurr (Northwestern University, Evanston, USA).
Initial release February 26, 2015; 3 years ago (2015-02-26)
Stable release
2.0.35
Repository www.iraspa.org
Written in C
Operating system macOS, linux
Type Molecular modelling
Website www.iraspa.org


RASPA [1] is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for Molecular Dynamics and Monte Carlo in various ensembles including symplectic/measure-preserving integrators, Ewald summation, Configurational-Bias Monte Carlo, Continuous Fractional Component Monte Carlo, Reactive Monte Carlo, and Baker's minimization. Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems, and visualization. RASPA started in Northwestern University in a collaboration with University Pablo de Olavide and later Delft University of Technology. After 10 years of development, the software was released under the GNU General Public License in 2016.


References

  1. Dubbeldam, David; Calero, Sofia; Ellis, Donald; Snurr, Randall (February 26, 2015). "RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials". Molecular Simulation Journal. 42 (2): 81–101. doi:10.1080/08927022.2015.1010082. 

External links