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Zhaoli2042 authored Jun 18, 2024
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# gRASPA
gRASPA (pronounced “gee raspa”) is a GPU-accelerated Monte Carlo simulation software built for molecular adsorption in nanoporous materials, such as zeolites and metal-organic frameworks (MOFs).

## Authors
* Zhao Li (Northwestern University, currently at Purdue University)
* Kaihang Shi (Northwestern University, currently at University at Buffalo)
* David Dubbeldam (University of Amsterdam)
* Mark Dewing (Argonne National Laboratory)
* Christopher Knight (Argonne National Laboratory)
* Alvaro Vazquez Mayagoitia (Argonne National Laboratory)
* Randall Q. Snurr (Northwestern University)

## Installation
### Installation in clusters
To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out [Cluster-Setup](Cluster-Setup/)
Expand Down Expand Up @@ -58,3 +49,12 @@ gRASPA paper is currently in progress. Please kindly cite it when it is publishe
| Peng-Robinson Equation of State | :heavy_check_mark: |
| Automatic Determination<br>of # unit cells | | | :heavy_check_mark: |

## Authors
* Zhao Li (Northwestern University, currently at Purdue University)
* Kaihang Shi (Northwestern University, currently at University at Buffalo)
* David Dubbeldam (University of Amsterdam)
* Mark Dewing (Argonne National Laboratory)
* Christopher Knight (Argonne National Laboratory)
* Alvaro Vazquez Mayagoitia (Argonne National Laboratory)
* Randall Q. Snurr (Northwestern University)

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