Module: multicolvar
| Description | Usage |
|---|---|
| Information about the module | |
| Authors: Gareth Tribello |   |
Details
Actions
The following actions are part of this module
| Name | Description |
|---|---|
| ALPHABETA | Measures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. |
| ANGLES | Calculate functions of the distribution of angles. |
| COORD_ANGLES | Calculate functions of the distribution of angles between bonds in the first coordination spheres of a set of atoms |
| DIHCOR | Measures the degree of similarity between dihedral angles. |
| DISTANCES | Calculate the distances between multiple piars of atoms |
| DUMPMULTICOLVAR | Dump atom positions and a vector of values to a file. |
| INPLANEDISTANCES | Calculate distances in the plane perpendicular to an axis |
| MFILTER_LESS | Apply a switching function to the input vector. |
| MFILTER_MORE | Apply one minus a switching function to the input vector. |
| PLANES | Calculate the components of the normals to the planes containing groups of three atoms. |
| TORSIONS | Calculate whether or not a set of torsional angles are within a particular range. |
| UWALLS | Add lower walls to a vector of quantities |
| XANGLES | Calculate the angle between an arbitrary vector and the positive x direction |
| XDISTANCES | Calculate the x components of the vectors connecting one or many pairs of atoms. |
| 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 |
| YDISTANCES | Calculate the y components of the vectors connecting one or many pairs of atoms. |
| 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 |
| ZDISTANCES | Calculate the z components of the vectors connecting one or many pairs of atoms. |
| 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 |