CV Documentation

The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED.

ALPHABETA Measures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values.
ALPHARMSD Probe the alpha helical content of a protein structure.
ANGLE Calculate an angle.
ANTIBETARMSD Probe the antiparallel beta sheet content of your protein structure.
CELL Calculate the components of the simulation cell
CONSTANT Return one or more constant quantitieswith or without derivatives.
CONTACTMAP Calculate the distances between a number of pairs of atoms and transform each distance by a switching function.The transformed distance can be compared with a reference value in order to calculate the squared distancebetween two contact maps. Each distance can also be weighted for a given value. CONTACTMAP can be used togetherwith FUNCPATHMSD to define a path in the contactmap space.
COORDINATION Calculate coordination numbers.
CS2BACKBONE This collective variable calculates the backbone chemical shifts for a protein.
DHENERGY Calculate Debye-Huckel interaction energy among GROUPA and GROUPB.
DIHCOR Measures the degree of similarity between dihedral angles.
DIPOLE Calculate the dipole moment for a group of atoms.
DISTANCE_FROM_CONTOUR Calculate the perpendicular distance from a Willard-Chandler dividing surface.
DISTANCE Calculate the distance between a pair of atoms.
ENERGY Calculate the total energy of the simulation box.
ERMSD Calculate eRMSD with respect to a reference structure.
FAKE This is a fake colvar container used by cltools or various other actionsand just support input and period definition
FRET Calculate the FRET efficiency between a pair of atoms.The efficiency is calculated using the Forster relation:
GPROPERTYMAP Property maps but with a more flexible framework for the distance metric being used.
GYRATION Calculate the radius of gyration, or other properties related to it.
JCOUPLING Calculates \(^3J\) coupling constants for a dihedral angle.
NOE Calculates NOE intensities as sums of 1/r^6, also averaging over multiple equivalent atomsor ambiguous NOE.
PARABETARMSD Probe the parallel beta sheet content of your protein structure.
PATHMSD This Colvar calculates path collective variables.
PATH Path collective variables with a more flexible framework for the distance metric being used.
PCAVARS Projection on principal component eigenvectors or other high dimensional linear subspace
POSITION Calculate the components of the position of an atom.
PRE Calculates the Paramegnetic Resonance Enhancement intensity ratio between two atoms.The reference atom for the spin label is added with SPINLABEL, the affected atom(s)are give as numbered GROUPA1, GROUPA2, ...The additional parameters needed for the calculation are given as INEPT, the inepttime, TAUC the correlation time, OMEGA, the larmor frequency and RTWO for the relaxationtime.
PROPERTYMAP Calculate generic property maps.
PUCKERING Calculate sugar pseudorotation coordinates.
RDC Calculates the (Residual) Dipolar Coupling between two atoms.
TEMPLATE This file provides a template for if you want to introduce a new CV.
TORSION Calculate a torsional angle.
VOLUME Calculate the volume of the simulation box.