| 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 |
| 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 |
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. |
