RASPA
 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 |
| Stable release |
2.0.35
|
| Repository |
www |
| Written in | C |
| Operating system | macOS, linux |
| Type | Molecular modelling |
| Website |
www |
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
- ↑ 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.
