MONTY v2
MONTY v2 is a completely rewritten version of the
previous MONTY program. New
features include better
scalability to large systems, higher accuracy when recalculating
chances and direct picture (png) and animated gif output of resulting
simulation surfaces.
MONTY v2
has been parallelized to compute different orientations in parallel in
a suitable parallel computing environment (in our case a Linux cluster).
This parallel code has been implemented with MPI (Message Passing
Interface) and tested on a cluster running Rocks Cluster Distribution v3.2.0
with the MPICH implementation.
Features:
- Crystal growth
mechanisms:
- 2D-nucleation
- Spiral growth
- Step flow
- Driving force for
crystallisation is an explicit input parameter, so dependence of
growth morphology on crystallisation driving force can be simulated.
- Resulting surface
can be output as .pdb or .xyz for easy viewing of the simulation results
- Height, surface energy
and height-height correlation can be monitored for additional
statistical mechanics information.
The program is currently under development.
Current version: 1.9.4 release candidate 1.
Language: C++, Boost
, MPICH
and ImageMagick
Runs on: Linux, MacOS X, Windows
Reference for citation:
Boerrigter, S. X. M., Josten, G. P. H., van de Streek, J., Hollander,
F. F. A., Los, J., Cuppen, H. M., Bennema, P. and Meekes, H.,
"MONTY: Monte Carlo Crystal Growth on any Crystal
Structure in any Crystallographic Orientation: Application to Fats",
J. Phys. Chem. A, 2004, 108, 5894-5902
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