Action: ECV_MULTITHERMAL_MULTIBARIC
| Module | opes |
|---|---|
| Description | Usage |
| Expand a simulation to sample multiple temperatures and pressures. |   |
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 potential energy and of the volume of the system |
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 potential energy and of the volume of the system |
| TEMP | compulsory | -1 | temperature |
| PRESSURE | compulsory | none | pressure |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| TEMP_MIN | optional | not used | the minimum of the temperature range |
| TEMP_MAX | optional | not used | the maximum of the temperature range |
| TEMP_STEPS | optional | not used | the number of steps in temperature |
| TEMP_SET_ALL | optional | not used | manually set all the temperatures |
| NO_GEOM_SPACING | optional | false | do not use geometrical spacing in temperature, but instead linear spacing in inverse temperature |
| PRESSURE_MIN | optional | not used | the minimum of the pressure range |
| PRESSURE_MAX | optional | not used | the maximum of the pressure range |
| PRESSURE_STEPS | optional | not used | the number of steps in pressure |
| PRESSURE_SET_ALL | optional | not used | manually set all the pressures |
| SET_ALL_TEMP_PRESSURE | optional | not used | manually set all the target temperature_pressure pairs |
| CUT_CORNER | optional | not used | avoid region of high temperature and low pressure |