doi:10.1021/acs.jctc.1c01163>. I/O functions for xtc format files were implemented using the 'xdrfile' library available under open source license. The relevant information can be found in inst/COPYRIGHT.">

SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data (original) (raw)

Processes data from Molecular Dynamics simulations using Self Organising Maps. Features include the ability to read different input formats. Trajectories can be analysed to identify groups of important frames. Output visualisation can be generated for maps and pathways. Methodological details can be found in Motta S et al (2022) <doi:10.1021/acs.jctc.1c01163>. I/O functions for xtc format files were implemented using the 'xdrfile' library available under open source license. The relevant information can be found in inst/COPYRIGHT.

Version: 0.1.2
Depends: R (≥ 3.5.0)
Imports: bio3d, kohonen, abind, cluster, methods, igraph
Suggests: testthat (≥ 3.0.0)
Published: 2024-10-02
DOI: 10.32614/CRAN.package.SOMMD
Author: Alessandro PandiniORCID iD [aut, cph], Stefano Motta ORCID iD [aut, cre, cph], Erik Lindahl [ctb] (Author of xdrfile C library), David van der Spoel [ctb] (Author of xdrfile C library)
Maintainer: Stefano Motta <stefano.motta at unimib.it>
License: GPL-3
NeedsCompilation: yes
Citation: SOMMD citation info
Materials: README NEWS
CRAN checks: SOMMD results

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