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A general purpose classical simulation package.

Project description

RASPA 2014 (version 2.0)

This software is a general purpose classical simulation package. It has been developed at Northwestern University (Evanston, USA) during 2006-2011 in active collaboration with University Pablo de Olavide (Seville, Spain), and the Technical University of Delft.

It can be used for the simulation of molecules in gases, fluids, zeolites, aluminosilicates, metal-organic frameworks, carbon nanotubes and external fields.

Refs:

  1. D. Dubbeldam, S. Calero, D.E. Ellis, and R.Q. Snurr, “RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials”, Mol. Sim., 2014.
  2. D. Dubbeldam, A. Torres-Knoop, and K.S. Walton, “On the Inner Workings of Monte Carlo Codes”, Mol. Sim. (special issue on Monte Carlo) 39(14-15), 1253-1292 (2013). http://www.tandfonline.com/doi/full/10.1080/08927022.2013.819102
  3. D. Dubbeldam and R.Q. Snurr, “Recent developments in the molecular modeling of diffusion in nanoporous materials”, Mol. Sim., 33 (4-5), 305-325, 2007 http://www.tandfonline.com/doi/abs/10.1080/08927020601156418

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Filename, size & hash SHA256 hash help File type Python version Upload date
RASPA2-2.0.3-cp34-cp34m-macosx_10_5_x86_64.whl (4.6 MB) Copy SHA256 hash SHA256 Wheel 3.4 Mar 2, 2016
RASPA2-2.0.3.tar.gz (3.2 MB) Copy SHA256 hash SHA256 Source None Mar 2, 2016

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