summary.trj

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.

Stefano Motta

SOMMD

Self Organising Maps for the Analysis of Molecular Dynamics Data

Alessandro Pandini

Erik Lindahl

David van der Spoel

summary.trj function

<dl><dt>object</dt>
<dd>trajectory object</dd>
<dt>...</dt>
<dd>additional arguments to be passed to further methods</dd></dl>

Arguments

Stefano Motta <a href="/link/stefano.motta%40unimib.it?package=SOMMD&version=0.1.2" data-mini-rdoc="SOMMD::stefano.motta@unimib.it">stefano.motta@unimib.it</a>

Author

Summarizing a trajectory object — summary.trj

<dl>

<dt>object</dt>
<dd>trajectory object</dd>


<dt>...</dt>
<dd>additional arguments to be passed to further methods</dd>

</dl>

Stefano Motta <a href='mailto:stefano.motta@unimib.it'>stefano.motta@unimib.it</a>

summary.trj: Summarizing a trajectory object

Description

Usage

Value

Arguments

Author