Package: metadynminer3d
Type: Package
Title: Tools to Read, Analyze and Visualize Metadynamics 3D HILLS Files
        from 'Plumed'
Version: 0.0.2
Date: 2022-04-14
Authors@R: person("Vojtech", "Spiwok", email = "spiwokv@vscht.cz",
                  role = c("aut", "cre"),
                  comment = c(ORCID = "0000-0001-8108-2033"))
Depends: R (>= 3.3.0), metadynminer, rgl
LinkingTo: Rcpp
Description: Metadynamics is a state of the art biomolecular simulation
        technique. 'Plumed' Tribello, G.A. et al. (2014)
        <doi:10.1016/j.cpc.2013.09.018> program makes it possible to
        perform metadynamics using various simulation codes. The
        results of metadynamics done in 'Plumed' can be analyzed by
        'metadynminer'. The package 'metadynminer' reads 1D and 2D
        metadynamics hills files from 'Plumed' package. As an addendum,
        'metadynaminer3d' is used to visualize 3D hills. It uses a fast
        algorithm by Hosek, P. and Spiwok, V. (2016)
        <doi:10.1016/j.cpc.2015.08.037> to calculate a free energy
        surface from hills. Minima can be located and plotted on the
        free energy surface. Free energy surfaces and minima can be
        plotted to produce publication quality images.
LazyData: true
License: GPL-3
RoxygenNote: 6.1.0
Imports: Rcpp, misc3d
Suggests: testthat
URL: https://metadynamics.cz/metadynminer3d/
NeedsCompilation: yes
Packaged: 2026-06-18 07:30:59 UTC; root
Author: Vojtech Spiwok [aut, cre]
        (<https://orcid.org/0000-0001-8108-2033>)
Maintainer: Vojtech Spiwok <spiwokv@vscht.cz>
Config/pak/sysreqs: cmake libfreetype6-dev libglu1-mesa-dev make
        texlive libpng-dev libuv1-dev libgl1-mesa-dev zlib1g-dev
Repository: https://spiwokv.r-universe.dev
Date/Publication: 2022-04-14 13:32:34 UTC
RemoteUrl: https://github.com/cran/metadynminer3d
RemoteRef: HEAD
RemoteSha: f99f72b05a6806e54862535cb807a42490a038fe