Monte Carlo simulation code for molecular crystals
Marc Cawkwell Theoretical Division Los Alamos National Laboratory
The code enables MC simulations of molecular crystals in the NPT and NVT ensembles. The former is useful for computing lattice parameters and elastic constants. The molecules are treated as rigid bodies. Intermolecular bonding is described by a set of atom-centered point charges and generic Buckingham potentials from DE Williams.
Any problems? Email me at cawkwell@lanl.gov
Copyright (2016). Los Alamos National Security, LLC. This material was produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos National Laboratory (LANL), which is operated by Los Alamos National Security, LLC for the U.S. Department of Energy. The U.S. Government has rights to use, reproduce, and distribute this software. NEITHER THE GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS SOFTWARE. If software is modified to produce derivative works, such modified software should be clearly marked, so as not to confuse it with the version available from LANL.
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