Action: ECV_UMBRELLAS_LINE
| Module | opes |
|---|---|
| Description | Usage |
| Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. |   |
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 scalar values that are input to this action |
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 scalar values that are input to this action |
| TEMP | compulsory | -1 | temperature |
| CV_MIN | compulsory | none | the minimum of the CV range to be explored |
| CV_MAX | compulsory | none | the maximum of the CV range to be explored |
| SIGMA | compulsory | none | sigma of the umbrella Gaussians |
| SPACING | compulsory | 1 | the distance between umbrellas, in units of SIGMA |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| BARRIER | optional | not used | a guess of the free energy barrier to be overcome (better to stay higher than lower) |
| ADD_P0 | optional | false | add the unbiased Boltzmann distribution to the target distribution, to make sure to sample it |
| LOWER_HALF_ONLY | optional | false | use only the lower half of each umbrella potentials |