3.1. How to create GP?

To create and initialize the Global Parameters, use in the parameter file:

from Frog.class_GP import  GlobalParameter
GP = GlobalParameter()

Now if you want to set a GlobalParameter attribute with name ‘A’ the value ‘B’, use:

GP.A = B

For the GlobalParameter, you shall define at least the attribute relative to the MD file:

• GlobalParameter.MD_file_name_topology

• GlobalParameter.MD_file_name_traj

• GlobalParameter.MD_file_type

• GlobalParameter.nbr_time_step

• GlobalParameter.trotter_step

If you have QM calculation, defines:

• GlobalParameter.file_template_script_run_QM

• GlobalParameter.scratch_dir

• GlobalParameter.max_submission_QM

• GlobalParameter.nbr_job_parr_QM

• GlobalParameter.command_launch_job

You may also set the GlobalParameter.pass_first_part to True.

Once all the GP attribute you wanted to defined have been set, you have to call the function:

GP.MD_check_GP()

In order to end the GP definition. This function will check if the parameter make sens and intialize important varaible for the MT definitions.

Warning

After this line, some attribute will still evolve on the GP object but we strongly recommend to not define directly other GP’s attributes.