Abstract
RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed
and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.
- Developers:
-
Dubbeldam, David [1] ; Ran, Youri [1] ; Sharma, Shrinjay [2] ; Balestra,, Salvador [3] ; Li, Zhao [4] ; Calero, Sofia [5] ; Vlugt, Thijs [2] ; Snurr, Randall [4]
- University of Amsterdam
- Delft University of Technology
- Universidad Pablo de Olavide
- Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering
- Eindhoven University of Technology
- Release Date:
- 2024-10-16
- Project Type:
- Open Source, Publicly Available Repository
- Software Type:
- Scientific
- Programming Languages:
-
C++
- Licenses:
-
MIT License
- Sponsoring Org.:
-
USDOE Office of Science (SC), Basic Energy Sciences (BES)Primary Award/Contract Number:SC0023454
- Code ID:
- 172556
- Research Org.:
- Northwestern University
- Country of Origin:
- United States
Citation Formats
Dubbeldam, David, Ran, Youri, Sharma, Shrinjay, Balestra,, Salvador R., Li, Zhao, Calero, Sofia, Vlugt, Thijs J., and Snurr, Randall Q.
RASPA3.
Computer Software.
https://github.com/iRASPA/RASPA3.
USDOE Office of Science (SC), Basic Energy Sciences (BES).
16 Oct. 2024.
Web.
doi:10.1063/5.0226249.
Dubbeldam, David, Ran, Youri, Sharma, Shrinjay, Balestra,, Salvador R., Li, Zhao, Calero, Sofia, Vlugt, Thijs J., & Snurr, Randall Q.
(2024, October 16).
RASPA3.
[Computer software].
https://github.com/iRASPA/RASPA3.
https://doi.org/10.1063/5.0226249.
Dubbeldam, David, Ran, Youri, Sharma, Shrinjay, Balestra,, Salvador R., Li, Zhao, Calero, Sofia, Vlugt, Thijs J., and Snurr, Randall Q.
"RASPA3." Computer software.
October 16, 2024.
https://github.com/iRASPA/RASPA3.
https://doi.org/10.1063/5.0226249.
@misc{
doecode_172556,
title = {RASPA3},
author = {Dubbeldam, David and Ran, Youri and Sharma, Shrinjay and Balestra,, Salvador R. and Li, Zhao and Calero, Sofia and Vlugt, Thijs J. and Snurr, Randall Q.},
abstractNote = {RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed
and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.},
doi = {10.1063/5.0226249},
url = {https://doi.org/10.1063/5.0226249},
howpublished = {[Computer Software] \url{https://doi.org/10.1063/5.0226249}},
year = {2024},
month = {oct}
}