CV Documentation

The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED 2.

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
CH3SHIFTS This collective variable calculates a scoring function based on the comparison of calculated andexperimental methyl chemical shifts.
CONSTANT Return a constant quantity.
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 a scoring function based on the comparison of backcalculated andexperimental backbone chemical shifts for a protein (CA, CB, C', H, HA, N).
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 Calculate the distance between a pair of atoms.
ENERGY Calculate the total energy of the simulation box.
FAKE This is a fake colvar container used by cltools or various other actionsand just support input and period definition
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.
NOE Calculates the deviation of current distances from experimental NOE derived distances.
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.
PROPERTYMAP Calculate generic property maps.
PUCKERING Calculate the Nucleic Acid 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.