Action: MAXENT
| Module | bias |
|---|---|
| Description | Usage |
| Add a linear biasing potential on one or more variables that satisfies a maximum entropy principle. |   |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| bias | scalar | the instantaneous value of the bias potential |
| force2 | scalar | the instantaneous value of the squared force due to this bias potential |
| work | scalar | the instantaneous value of the work done by the biasing force |
| _work | scalar | the instantaneous value of the work done by the biasing force for each argument |
| _error | scalar | Instantaneous values of the discrepancy between the observable and the restraint center |
| _coupling | scalar | Instantaneous values of Lagrangian multipliers |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the scalars on which the bias will act |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the labels of the scalars on which the bias will act |
| KAPPA | compulsory | 0.0 | specifies the initial value for the learning rate |
| TAU | compulsory | none | Specify the dumping time for the learning rate |
| TYPE | compulsory | none | specify the restraint type |
| AT | compulsory | none | the position of the restraint |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| ERROR_TYPE | optional | not used | specify the prior on the error to use |
| TSTART | optional | not used | time from where to start averaging the Lagrangian multiplier |
| TEND | optional | not used | time in ps where to stop to compute the average of Lagrangian multiplier |
| ALPHA | optional | not used | default=1 |
| SIGMA | optional | not used | The typical errors expected on observable |
| FILE | optional | not used | Lagrangian multipliers output file |
| LEARN_REPLICA | optional | not used | In a multiple replica environment specify which is the reference replica |
| APPLY_WEIGHTS | optional | not used | Vector of weights containing 1 in correspondence of each replica that will receive the Lagrangian multiplier from the current one |
| PACE | optional | not used | the frequency for Lagrangian multipliers update |
| PRINT_STRIDE | optional | not used | stride of Lagrangian multipliers output file |
| FMT | optional | not used | specify format for Lagrangian multipliers files (useful to decrease the number of digits in regtests) |
| REWEIGHT | optional | false | to be used with plumed driver in order to reweight a trajectory a posteriori |
| NO_BROADCAST | optional | false | If active will avoid Lagrangian multipliers to be communicated to other replicas |
| TEMP | optional | not used | the system temperature |
| RESTART | optional | not used | allows per-action setting of restart (YES/NO/AUTO) |