mdsolve Keyword List

The mdsolve tool uses a Python script as an input file. Below are the supported variables that can be defined in this file.

General Parameters

OpenKIM_potential

Type:

str

Default:

'LJ_ElliottAkerson_2015_Universal__MO_959249795837_003'

Interatomic potential used in calculation.

Temperature

Type:

int

Default:

1

Unit:

K

Temperature used in calculation (Kelvin).

Time

Type:

float

Default:

5

Unit:

fs

Timestep used in calculation (femtosecond).

Friction

Type:

float

Default:

0.05

Friction used in the calculation.

Scaled

Type:

boolean

Default:

False

Use scaled or cartesian coordinates.