Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only. |
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Materials Studio
 Accelrys. Commercial multiscale package focused on structure, crystallization, surfaces/catalysis, soft materials
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DL_POLY Molecular Simulation Package
W. Smith, STFC Daresbury Laboratory. Parallelised MD for ~1 million atoms free for academic use
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ReaxFF User Manual
A. van Duin, Caltech. Bridge between quantum chemical and empirical force fields
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LAMMPS Molecular Dynamics Simulator
Sandia National Labs. GNU General Public License parallelized MD
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Glotzilla
The Glotzer Group. Free molecular dynamics and Monte Carlo framework
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Quasicontinuum
E. Tadmor et al.. Mixed continuum and atomistic method, free version available
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CAMD Open Software project (CAMPOS)
Center for Atomic-scale Materials Design, Institut for Fysik, DTU. Atomistic and ab initio software (GNU GPL)
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CCP5 Program Library
Collaborative Computational Projects. Library of MD, Monte Carlo, Lattice Statics and Lattice Dynamics Codes
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DYNAMO and ParaDyn
S. Plimpton, M. Daw, S. Foiles. Free embedded atom method (EAM) molecular dynamics
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General Utility Lattice Program (GULP)
J.D. Gale. Lattice dynamics, free to academics
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