Module: colvar

Description Usage
Description of module used in 61 tutorialsused in 592 eggs

Actions

The following actions are part of this module

Name Description
ANGLE Calculate one or multiple angle/s.
CELL Get the components of the simulation cell
CHARGE Get the charges of one or multiple atoms
CONTACTMAP Calculate the distances between a number of pairs of atoms and transform each distance by a switching function.
COORDINATION Calculate coordination numbers.
DHENERGY Calculate Debye-Huckel interaction energy between the atoms in GROUPA and GROUPB.
DIHEDRAL_CORRELATION Measure the correlation between a pair of dihedral angles
DIMER This CV computes the dimer interaction energy for a collection of dimers.
DIPOLE Calculate the dipole moment for a group of atoms.
DISTANCE Calculate the distance/s between pairs of atoms.
DRMSD Calculate the distance RMSD with respect to a reference structure.
EEFSOLV Calculates EEF1 solvation free energy for a group of atoms.
ENERGY Calculate the total potential energy of the simulation box.
ERMSD Calculate eRMSD with respect to a reference structure.
EXTRACV Allow PLUMED to use collective variables computed in the MD engine.
FAKE This is a fake colvar container that is used by cltools or various other actions that supports input and period definitions
GHBFIX Calculate the GHBFIX interaction energy between GROUPA and GROUPB
GYRATION Calculate the radius of gyration, or other properties related to it.
GYRATION_TENSOR Calculate the gyration tensor using a user specified vector of weights
MASS Get the mass of one or multiple atoms
MULTI_RMSD Calculate RMSD distances for different domains and combine them.
PATHMSD This Colvar calculates path collective variables.
PCARMSD Calculate the PCA components for a number of provided eigenvectors and an average structure.
PLANE Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule.
POSITION Calculate the components of the position of an atom or atoms.
PROJECTION_ON_AXIS Calculate a position based on the projection along and extension from a defined axis.
PROPERTYMAP Calculate generic property maps.
PUCKERING Calculate sugar pseudorotation coordinates.
RMSD Calculate the RMSD with respect to a reference structure.
TEMPLATE This file provides a template for if you want to introduce a new CV.
TORSION Calculate one or multiple torsional angles.
VOLUME Calculate the volume the simulation box.