oneminimum

inputfes

the value of collective variable 1.

the value of collective variable 2.

the value of collective variable 3.

`oneminimum` creates an ad hoc free energy minimum on free energy surface.
This can be used to calculate free energy surface evolution at arbitrary
point of free energy surface.

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.
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. Transition states can be analyzed by Nudged Elastic Band
method by Henkelman, G. and Jonsson, H. (2000) <doi:10.1063/1.1323224>. Free energy
surfaces, minima and transition paths can be plotted to produce publication quality
images.

oneminimum: Creates one ad hoc free energy minimum for a fes object (generic function for 'metadynminer' and 'metadynminer3d')

Description

Usage

Arguments

Value