Module: generic
| Description | Usage |
|---|---|
| Information about the module | |
| Authors: The PLUMED core developers |   |
Details
Actions
The following actions are part of this module
| Name | Description |
|---|---|
| ACCUMULATE | Sum the elements of this value over the course of the trajectory |
| AVERAGE | Calculate the ensemble average of a collective variable |
| COLLECT | Collect data from the trajectory for later analysis |
| COMMITTOR | Does a committor analysis. |
| CONSTANT | Create a constant value that can be passed to actions |
| CREATE_MASK | Create a mask vector to use for landmark selection |
| DEBUG | Set some debug options. |
| DUMPATOMS | Dump selected atoms on a file. |
| DUMPDERIVATIVES | Dump the derivatives with respect to the input parameters for scalar values (generally CVs, functions or biases). |
| DUMPFORCES | Dump the force acting on one of a values in a file. |
| DUMPMASSCHARGE | Dump masses and charges on a selected file. |
| DUMPPDB | Output PDB file. |
| DUMPPROJECTIONS | Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). |
| DUMPVECTOR | Print a vector to a file |
| EFFECTIVE_ENERGY_DRIFT | Print the effective energy drift |
| ENDPLUMED | Terminate plumed input. |
| FIT_TO_TEMPLATE | This action is used to align a molecule to a template. |
| FLUSH | This command instructs plumed to flush all the open files with a user specified frequency. |
| GATHER_REPLICAS | Create a vector that contains the copies of the input quantities from all replicas |
| INCLUDE | Includes an external input file, similar to #include in C preprocessor. |
| MOLINFO | This command is used to provide information on the molecules that are present in your system. |
| ONES | Create a constant vector with all elements equal to one |
| PDB2CONSTANT | Create a constant value from a PDB input file |
| PLUMED | Embed a separate PLUMED instance. |
| Print quantities to a file. | |
| PRINT_NDX | Print an ndx file |
| RANDOM_EXCHANGES | Set random pattern for exchanges. |
| READ | Read quantities from a colvar file. |
| READMASSCHARGE | Set the masses and charges from an input PDB file. |
| RESET_CELL | This action is used to rotate the full cell |
| TIME | retrieve the time of the simulation to be used elsewhere |
| UPDATE_IF | Conditional update of other actions. |
| WHOLEMOLECULES | This action is used to rebuild molecules that can become split by the periodic boundary conditions. |
| WRAPAROUND | Rebuild periodic boundary conditions around chosen atoms. |