Action: OPES_EXPANDED
| Module | opes |
|---|---|
| Description | Usage |
| On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. |   |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. 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 | Keyword | Description |
|---|---|---|---|
| bias | scalar | default | the instantaneous value of the bias potential |
| work | scalar | CALC_WORK | total accumulated work done by the bias |
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 label of the ECVs that define the expansion |
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 label of the ECVs that define the expansion |
| PACE | compulsory | none | how often the bias is updated |
| OBSERVATION_STEPS | compulsory | 100 | number of unbiased initial PACE steps to collect statistics for initialization |
| FILE | compulsory | DELTAFS | a file with the estimate of the relative Delta F for each component of the target and of the global c(t) |
| PRINT_STRIDE | compulsory | 100 | stride for printing to DELTAFS file, in units of PACE |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| FMT | optional | not used | specify format for DELTAFS file |
| STATE_RFILE | optional | not used | read from this file the Delta F estimates and all the info needed to RESTART the simulation |
| STATE_WFILE | optional | not used | write to this file the Delta F estimates and all the info needed to RESTART the simulation |
| STATE_WSTRIDE | optional | not used | number of MD steps between writing the STATE_WFILE |
| STORE_STATES | optional | false | append to STATE_WFILE instead of ovewriting it each time |
| CALC_WORK | optional | false | calculate the total accumulated work done by the bias since last restart |
| WALKERS_MPI | optional | false | switch on MPI version of multiple walkers |
| SERIAL | optional | false | perform calculations in serial |
| RESTART | optional | not used | allows per-action setting of restart (YES/NO/AUTO) |
| UPDATE_FROM | optional | not used | Only update this action from this time |
| UPDATE_UNTIL | optional | not used | Only update this action until this time |