Command line tool: simplemd
| Module | cltools |
|---|---|
| Description | Input |
| run lj code | 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 |
| epsilon | LJ parameter |
| sigma | LJ parameter |
| inputfile | An xyz file containing the initial configuration of the system |
| forcecutoff | |
| listcutoff | |
| outputfile | An output xyz file containing the final configuration of the system |
| nconfig | The frequency with which to write configurations to the trajectory file followed by the name of the trajectory file |
| nstat | The frequency with which to write the statistics to the statistics file followed by the name of the statistics file |
| idum | The random number seed |
| ndim | The dimensionality of the system (some interesting LJ clusters are two dimensional) |
| wrapatoms | If true, atomic coordinates are written wrapped in minimal cell |