Command line tool: ves_md_linearexpansion
| Module | ves |
|---|---|
| Description | Input |
| MD of a one particle on a linear expansion PES | 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 |
|---|---|
| --help/-h | print this help |
| nstep | The number of steps of dynamics you want to run |
| tstep | The integration timestep |
| temperature | The temperature to perform the simulation at |
| friction | The friction of the Langevin thermostat |
| random_seed | Value of random number seed |
| plumed_input | The name of the plumed input file(s) |
| dimension | Number of dimensions, supports 1 to 3 |
| initial_position | Initial position of the particle |
| replicas | Number of replicas |
| basis_functions_1 | Basis functions for dimension 1 |
| basis_functions_2 | Basis functions for dimension 2 if needed |
| basis_functions_3 | Basis functions for dimension 3 if needed |
| input_coeffs | Filename of the input coefficient file for the potential |
| output_coeffs | Filename of the output coefficient file for the potential |
| output_coeffs_fmt | Format of the output coefficient file for the potential |
| coeffs_prefactor | prefactor for multiplying the coefficients with |
| template_coeffs_file | only generate a template coefficient file with the filename given and exit |
| output_potential_grid | The number of grid points used for the potential and histogram output files |
| output_potential | Filename of the potential output file |
| output_histogram | Filename of the histogram output file |