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Welcome to the MOLecular DYNamics SIMulation software!
MolDynSim (which stands for MOLecular DYNamics SIMulation) is a general purpose molecular simulation package including features such as geometry optimization, normal mode analysis, and molecular dynamics (generation of trajectories). The resulting trajectory data can be analysed e. g. by the MetaStable software, with emphasis on metastability analysis of molecular conformations by clustering techniques. Being written in MATLAB, MolDynSim offers easy access to manipulating the codes, testing novel algorithms, implementing non-standard force fields and performing all kinds of numerical experiments. To be used mainly in teaching!
MolDynSim is a subproject of the TrajLab project hosted at SourceForge. Started early 2010, it is still in a beta stage, and any help in further development is highly appreciated.
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Here you can access our Download guide
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Here you can access our Users' guide
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Here you can access our Developers' guide
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Here you can access our Demo examples
Developed mainly by B. Schmidt (FUB).
User projects
- M. Buchholz, F. Grossmann (T.U. Dresden): I2 molecule in Kr cluster
- Antonio Accardi (Free University Berlin): Cl2 molecule in para-H2 crystal
- Toni Kiljunen (U of Jyväskylä / Finland): I2 molecule in Xe crstal
- Elisavet Kanaki (Free University Berlin): MgF2 clusters
Project Admins:
