RASPA2

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:

• 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.
• 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
• 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

Installation

• rm -rf autom4te.cache
• mkdir m4
• aclocal
• autoreconf -i
• automake --add-missing
• autoconf
• ./configure --prefix=${RASPA_DIR}
or
./scripts/CompileScript/make-gcc-local
• make
• make install