Action: TD_MULTITHERMAL_MULTIBARIC
| Module | ves |
|---|---|
| Description | Usage |
| Multithermal-multibaric target distribution (dynamic). |   |
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 |
|---|---|---|---|
| THRESHOLD | compulsory | 5 | Maximum exploration free energy in kT |
| EPSILON | compulsory | 10 | The zeros of the target distribution are changed to e^-EPSILON |
| MIN_TEMP | compulsory | none | Minimum energy |
| MAX_TEMP | compulsory | none | Maximum energy |
| MIN_PRESSURE | compulsory | none | Minimum pressure |
| MAX_PRESSURE | compulsory | none | Maximum pressure |
| PRESSURE | compulsory | none | Target pressure of the barostat used in the MD engine |
| STEPS_TEMP | compulsory | 20 | Number of temperature steps |
| STEPS_PRESSURE | compulsory | 20 | Number of pressure steps |
| SIGMA | optional | not used | The standard deviation parameters of the Gaussian kernels used for smoothing the target distribution |