Module: isdb
| Description | Usage |
|---|---|
| Information about the module | |
| Authors: authors |   |
Details
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. |