load_TIcurve

Vector of files (up to two) to be loaded.)

files

Argument introduced for distinction between input formats based on the used molecular dynamics engine (to be implemented).

mdEngine


Returns a list of matrices holding three columns (lambda state point, value and error) for every file.

thermodynamic integration

Provides automatization for plot generation succeeding common molecular dynamics analyses.
This includes straightforward plots, such as RMSD (Root-Mean-Square-Deviation) and
RMSF (Root-Mean-Square-Fluctuation) but also more sophisticated ones such as
dihedral angle maps, hydrogen bonds, cluster bar plots and
DSSP (Definition of Secondary Structure of Proteins) analysis.

Christian Margreitter

MDplot

Visualising Molecular Dynamics Analyses

load_TIcurve function

Loading function for thermodynamic integration function <code><a rd-options="" href="/link/TIcurve?package=MDplot&version=0.3.1" data-mini-rdoc="MDplot::TIcurve">TIcurve</a>()</code>

load_TIcurve: Loading function for thermodynamic integration function `TIcurve()`

Description

Usage

Arguments

Examples