Action: FISST
| Module | fisst |
|---|---|
| Description | Usage |
| Compute and apply the optimal linear force on an observable to enhance sampling of conformational distributions over a range of applied forces. |   |
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 | squared value of force from the bias |
| _fbar | scalar | For each named CV biased, there will be a corresponding output CV_fbar storing the current linear bias prefactor |
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 |
| PERIOD | compulsory | none | Steps corresponding to the learning rate |
| NINTERPOLATE | compulsory | none | Number of grid points on which to do interpolation |
| MIN_FORCE | compulsory | none | Minimum force (per CV) to use for sampling |
| MAX_FORCE | compulsory | none | Maximum force (per CV) to use for sampling |
| CENTER | compulsory | 0 | The CV value at which the applied bias energy will be zero |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| RESET_PERIOD | optional | not used | Reset the learning statistics every time this number of steps comes around |
| KBT | optional | not used | The system temperature in units of KB*T |
| INITIAL_WEIGHT_DIST | optional | not used | Starting distribution for the force weights (options: UNIFORM, EXP, GAUSS) |
| INITIAL_WEIGHT_RATE | optional | not used | Rate of decay for exponential and gaussian distributions |
| RESTART_FMT | optional | not used | the format that should be used to output real numbers in FISST restarts |
| OUT_RESTART | optional | not used | Output file for all information needed to continue FISST simulation |
| IN_RESTART | optional | not used | Read this file to continue an FISST simulation |
| OUT_OBSERVABLE | optional | not used | Output file putting weights needed to compute observables at different force values |
| OBSERVABLE_FREQ | optional | not used | |
| FREEZE | optional | false | Fix bias weights at current level (only used for restarting) |
| RESTART | optional | not used | allows per-action setting of restart (YES/NO/AUTO) |