Action: ABMD
Module | bias |
---|---|
Description | Usage |
Adds a ratchet-and-pawl like restraint on one or more variables. |
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 |
_min | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
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 |
TO | compulsory | none | The array of target values |
KAPPA | compulsory | none | The array of force constants |
NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
MIN | optional | not used | Array of starting values for the bias (set rho_m(t), otherwise it is set using the current value of ARG) |
NOISE | optional | not used | Array of white noise intensities (add a temperature to the ABMD) |
SEED | optional | not used | Array of seeds for the white noise (add a temperature to the ABMD) |