Users.Main

MetaStable Users' Guide!

The MetaStable software (which is a part of the TrajLab software) can be used for metastability (conformational) analysis by data clustering techniques and other techniques for analysis of molecular trajectory data.

Programs

The MATLAB functions comprising the MetaStable package are listed in the following:

• mol_Initialize: Set initial values for all MetaStable programs

• mol_TimeSeries: Read molecular trajectory from data files and extract time series of internal and external coordinates, energies, etc

• mol_Partitions: Partion conformational space using geometric clustering by means of adaptive k-means
• mol_Clustering: Identify clusters using spectral clustering by means of PCCA algorithm
• mol_Distributions: Construct spatial distributions of molecular positions and/or orientations

Coming (hopefully!) soon ...
* mol_Correlations: Calculate temporal correlation functions and calculate transport coefficients from them.

General remarks

• Note that all MetaStable functions use molecular units throughout.
• For a quick start of your projects using MetaStable, see our demo examples.
• For more detailed information on MetaStable data structures, algorithms, etc, see also our Developers' guide.