agrh / raspa2

Classical molecular simulation code

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., 42 (2), 81-101, 2016. link to article
• 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. link to article
• 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. link to article
• D. Dubbeldam, K.S. Walton, T.J.H. Vlugt, and S. Calero, "Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials", Adv. Theory Simulat., 2(11), 1900135, 2019. link to article

Acknowledgements:

Development of this work is partially supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under award DE-FG02-17ER16362.

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