| Description |
Usage |
| Description of module |
  |
Actions
The following actions are part of this module
| Name |
Description |
| CALIBER |
Add a time-dependent, harmonic restraint on one or more variables. |
| CS2BACKBONE |
Calculates the backbone chemical shifts for a protein. |
| EMMI |
Calculate the fit of a structure or ensemble of structures with a cryo-EM density map. |
| EMMIVOX |
Bayesian single-structure and ensemble refinement with cryo-EM maps. |
| FRET |
Calculates the FRET efficiency between a pair of atoms. |
| JCOUPLING |
Calculates 3J coupling constants for a dihedral angle. |
| METAINFERENCE |
Calculates the Metainference energy for a set of experimental data. |
| NOE |
Calculates NOE intensities as sums of 1/r^6, also averaging over multiple equivalent atoms |
| PCS |
Calculates the Pseudo-contact shift of a nucleus determined by the presence of a metal ion susceptible to anisotropic magnetization. |
| PRE |
Calculates the Paramagnetic Resonance Enhancement intensity ratio between a spin label atom and a list of atoms . |
| RDC |
Calculates the (Residual) Dipolar Coupling between two atoms. |
| RESCALE |
Scales the value of an another action, being a Collective Variable or a Bias. |
| SANS |
Calculates SANS intensity. |
| SAXS |
Calculates SAXS intensity. |
| SELECT |
Selects an argument based on the value of a SELECTOR. |
| SELECTOR |
Defines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions. |
| SHADOW |
Communicate atoms positions among replicas and calculate the RMSD with respect to a mother (reference) simulation. |
