The hardware and bandwidth for this mirror is donated by METANET, the Webhosting and Full Service-Cloud Provider.
If you wish to report a bug, or if you are interested in having us mirror your free-software or open-source project, please feel free to contact us at mirror[@]metanet.ch.
SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data
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 Pandini
 [aut, cph],
Stefano Motta
[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 |
Documentation:
Downloads:
Linking:
Please use the canonical form
https://CRAN.R-project.org/package=SOMMD
to link to this page.
These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.