Command line tool: pesmd
| Module | cltools |
|---|---|
| Description | Input |
| Langevin dynamics on PLUMED energy landscape | file |
Details
Text from manual goes here
Syntax
The following table describes the keywords that should be used in the input file for this command line tool
| Keyword | Description |
|---|---|
| nstep | The number of steps of dynamics you want to run |
| temperature | the temperature at which you wish to run the simulation in LJ units |
| friction | The friction (in LJ units) for the Langevin thermostat that is used to keep the temperature constant |
| tstep | the integration timestep in LJ units |
| dimension | the dimension of your energy landscape |
| plumed | the name of the plumed input file containing the potential |
| ipos | the initial position of the system |
| idum | The random number seed |
| periodic | are your input coordinates periodic |
| min | minimum value the coordinates can take for a periodic domain |
| max | maximum value the coordinates can take for a periodic domain |