read.struct

Function to read pdb and gro files

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

read.struct function

<dl><dt>file</dt>
<dd>contains the name and the path to the pdb or gro file to be read</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

Read structure files — read.struct

<dl>

<dt>file</dt>
<dd>contains the name and the path to the pdb or gro file to be read</dd>

</dl>

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

read.struct: Read structure files

Description

Usage

Value

Arguments

Author

Examples