Simulate.set_param¶

Simulate.set_param(param)¶

Set the dictionary containing all systems parameters.

Parameters:

paramdictionary: Information dictionary

Examples

Following dictionary structure may be used as an input

{"min": {"file": "data/simulation/pore_min.mdp"},
 "nvt": {"file": "data/simulation/pore_nvt.mdp", "param": {"NUMBEROFSTEPS": 2000000, "TEMPERATURE_VAL": 298}},
 "run": {"file": "data/simulation/pore_run.mdp", "param": {"NUMBEROFSTEPS": 20000000, "TEMPERATURE_VAL": 298}}}