The following list contains descriptions of a number of the colvars that are currently implemented in PLUMED.
| ADAPTIVE_PATH | Compute path collective variables that adapt to the lowest free energy path connecting states A and B. |
| ALPHARMSD | Probe the alpha helical content of a protein structure. |
| ANGLE | Calculate an angle. |
| ANGLES | Calculate an angle. |
| ANGLE_SCALAR | Calculate an angle. |
| ANGLE_VECTOR | Calculate multiple angles. |
| ANTIBETARMSD | Probe the antiparallel beta sheet content of your protein structure. |
| BETWEEN_MATRIX | Transform all the elements of a matrix using a switching function that is oen when the input value is within a particular range |
| BOPS | Calculate the BOPS order parameter |
| CELL | Calculate the components of the simulation cell |
| COMBINE_MATRIX | Calculate the sum of a number of matrices |
| CONSTANT | Create a constant value that can be passed to actions |
| CONTACTMAP | Calculate the distances between a number of pairs of atoms and transform each distance by a switching function. |
| COORDINATION | Calculate coordination numbers. |
| CUSTOM_MATRIX | Calculate an arbitrary function piecewise for one or multiple input matrices. |
| DHENERGY | Calculate Debye-Huckel interaction energy among GROUPA and GROUPB. |
| DIHCOR | Measures the degree of similarity between dihedral angles. |
| DIHEDRAL_CORRELATION | Measure the correlation between a pair of dihedral angles |
| DIHEDRAL_CORRELATION_SCALAR | Measure the correlation between a multiple pairs of dihedral angles |
| DIHEDRAL_CORRELATION_VECTOR | Measure the correlation between a multiple pairs 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. |
| DIPOLE_SCALAR | Calculate the dipole moment for a group of atoms. |
| DISTANCE | Calculate the distance between a pair of atoms. |
| DISTANCE_FROM_CONTOUR | Calculate the perpendicular distance from a Willard-Chandler dividing surface. |
| DISTANCE_FROM_SPHERICAL_CONTOUR | Calculate the perpendicular distance from a Willard-Chandler dividing surface. |
| DOPS | Calculate the DOPS order parameter |
| 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 used by cltools or various other actions that supports input and period definitions |
| GEOMETRIC_PATH | Distance along and from a path calculated using geometric formulas |
| GHBFIX | Calculate the GHBFIX interaction energy among GROUPA and GROUPBusing a potential defined in Kührová et al., Improving the performance of the AMBER RNA force field bytuning the hydrogen-bonding interactions, JCTC, 2019. Essentially it is a switching function being -1 for small distances and 0 for large distances with a smooth interpolation in the middle. This can be scaled as desired by specifying interaction scaling parameters and energy units. |
| GPATH | Distance along and from a path calculated using geometric formulas |
| GPROPERTYMAP | Property maps but with a more flexible framework for the distance metric being used. |
| GSYMFUNC_THREEBODY | Calculate functions of the coordinates of the coordinates of all pairs of bonds in the first coordination sphere of an atom |
| GYRATION | Calculate the radius of gyration, or other properties related to it. |
| GYRATION_FAST | Calculate the radius of gyration, or other properties related to it. |
| HBPAMM_SA | Calculate the number of hydrogen bonds each acceptor participates in using the HBPamm method |
| HBPAMM_SD | Calculate the number of hydrogen bonds each donor participates in using the HBPamm method |
| HBPAMM_SH | Calculate the number of hydrogen bonds each hydrogen participates in using the HBPamm method |
| HIGHEST_SCALAR | Calculate the highest of a set of sclalar arguments |
| HIGHEST_VECTOR | Calculate the largest element in a vector of inputs |
| LESS_THAN_MATRIX | Transform all the elements of a matrix using a switching function that is one when the input value is smaller than a threshold |
| LOWEST_SCALAR | Calculate the lowest of a set of sclalar arguments |
| LOWEST_VECTOR | Calculate the lowest element in a vector of inputs |
| MATHEVAL_MATRIX | Calculate an arbitrary function piecewise for one or multiple input matrices. |
| MEAN | Calculate the arithmetic mean of the elements in a vector |
| MEAN_SCALAR | Calculate the arithmetic mean of the set of input scalars |
| MEAN_VECTOR | Calculate the arithmetic mean of the elements in a vector |
| MORE_THAN_MATRIX | Transform all the elements of a matrix using a switching function that is one when the input value is larger than a threshold |
| ONES | Create a constant vector with all elements equal to one |
| OUTER_PRODUCT | Calculate the outer product matrix of two vectors |
| PARABETARMSD | Probe the parallel beta sheet content of your protein structure. |
| PATH | Path collective variables with a more flexible framework for the distance metric being used. |
| PATHMSD | This Colvar calculates path collective variables. |
| PCAVARS | Projection on principal component eigenvectors or other high dimensional linear subspace |
| PDB2CONSTANT | Create a constant value from a PDB input file |
| PLANE | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule. |
| PLANE_SCALAR | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule. |
| PLANE_VECTOR | Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule multiple times. |
| POSITION | Calculate the components of the position of an atom. |
| POSITION_SCALAR | Calculate the components of the position of an atom. |
| POSITION_VECTOR | Create a vector that holds the components of the position of a set of 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. |
| QUATERNION | Calculate quaternions for molecules. |
| QUATERNION_SCALAR | Calculate a single quaternion |
| QUATERNION_VECTOR | Calculate multiple quaternions |
| READMASSCHARGE | Set the masses and charges from an input PDB file. |
| ROPS | Calculate the ROPS order parameter |
| SUM | Calculate the sum of the arguments |
| SUM_MATRIX | Sum all the elements in a matrix |
| SUM_SCALAR | Calculate the SUM of the set of input scalars |
| SUM_VECTOR | Calculate the sum of the elements in a vector |
| TEMPLATE | This file provides a template for if you want to introduce a new CV. |
| TORSION | Calculate a torsional angle. |
| TORSION_SCALAR | Calculate a torsional angle. |
| VOLUME | Calculate the volume of the simulation box. |
| XANGLES | Calculate the angle between an arbitrary vector and the positive x direction |
| XYTORSIONS | Calculate the torsional angle around the x axis between an arbitrary vector and the positive y direction |
| XZTORSIONS | Calculate the torsional angle around the x axis between an arbitrary vector and the positive z direction |
| YANGLES | Calculate the angle between an arbitrary vector and the positive y direction |
| YXTORSIONS | Calculate the torsional angle around the y axis between an arbitrary vector and the positive x direction |
| YZTORSIONS | Calculate the torsional angle around the y axis between an arbitrary vector and the positive z direction |
| ZANGLES | Calculate the angle between an arbitrary vector and the positive z direction |
| ZXTORSIONS | Calculate the torsional angle around the z axis between an arbitrary vector and the positive x direction |
| ZYTORSIONS | Calculate the torsional angle around the z axis between an arbitrary vector and the positive y direction |
In addition to the keywords above, by enabling optional modules you can access to the following keywords:
| BAIES | (from PLUMED-ISDB module) Bayesian refinement of AF models. |
| CS2BACKBONE | (from PLUMED-ISDB module) Calculates the backbone chemical shifts for a protein. |
| EMMI | (from PLUMED-ISDB module) Calculate the fit of a structure or ensemble of structures with a cryo-EM density map. |
| EMMIVOX | (from PLUMED-ISDB module) Bayesian single-structure and ensemble refinement with cryo-EM maps. |
| FRET | (from PLUMED-ISDB module) Calculates the FRET efficiency between a pair of atoms.The efficiency is calculated using the Forster relation: |
| FUNNEL_PS | (from Funnel-Metadynamics (FM) module) FUNNEL_PS implements the Funnel-Metadynamics (FM) technique in PLUMED 2. |
| FUSIONPOREEXPANSIONP | (from Membrane Fusion module) A CV for inducing the expansion of a fusion pore from a nucleated fusion pore. |
| FUSIONPORENUCLEATIONP | (from Membrane Fusion module) A CV for inducing the nucleation of the fusion pore from a hemifusion stalk. |
| JCOUPLING | (from PLUMED-ISDB module) Calculates 3J coupling constants for a dihedral angle. |
| MEMFUSIONP | (from Membrane Fusion module) Calculate a CV that can induce the formation of the hemifusion stalk between two initially flat and planar bilayers. |
| METATOMIC | (from Metatomic module) Use arbitrary machine learning models as collective variables. |
| NOE | (from PLUMED-ISDB module) Calculates NOE intensities as sums of 1/r^6, also averaging over multiple equivalent atoms or ambiguous NOE. |
| PCS | (from PLUMED-ISDB module) Calculates the Pseudo-contact shift of a nucleus determined by the presence of a metal ion susceptible to anisotropic magnetization. |
| PIV | (from PIV collective variable module) Calculates the PIV-distance. |
| PRE | (from PLUMED-ISDB module) Calculates the Paramagnetic Resonance Enhancement intensity ratio between a spin label atom and a list of atoms . |
| RDC | (from PLUMED-ISDB module) Calculates the (Residual) Dipolar Coupling between two atoms. |
| S2CM | (from S2 contact model collective variable module) S2 contact model CV. |
| SANS | (from PLUMED-ISDB module) Calculates SANS intensity. |
| SASA_HASEL | (from SASA collective variable module) Calculates the solvent accessible surface area (SASA) of a protein molecule, or other properties related to it. |
| SASA_LCPO | (from SASA collective variable module) Calculates the solvent accessible surface area (SASA) of a protein molecule, or other properties related to it. |
| SAXS | (from PLUMED-ISDB module) Calculates SAXS intensity. |
| SHADOW | (from PLUMED-ISDB module) Communicate atoms positions among replicas and calculate the RMSD with respect to a mother (reference) simulation. |
| SIZESHAPE_POSITION_LINEAR_PROJ | (from sizeshape collective variable module) Calculates a linear projection in the space of a given reference configurational distribution in size-and-shape space. |
| SIZESHAPE_POSITION_MAHA_DIST | (from sizeshape collective variable module) Calculates Mahalanobis distance of a current configuration from a given reference configurational distribution in size-and-shape space. |