3.5. None user defined¶
3.5.1. Regarding the MD¶
- GlobalParameter.box_size
Type [float, float, float]
The first time step MD box size. Used to print some information to the user.
Should not be defined by the user – would be overwritten in any case.
Note
In Frog, the MD box size is update for every frame. This variable is used just for printing user-friendly information.
- GlobalParameter.total_number_molecule
Type [integer]
The total number of molecule read in the topology file.
Should not be defined by the user – would be overwritten in any case.
Note
The number of molecule and atom SHALL remain the same throughout all the MD trajectory. There is no safeguard to prevent Frog to make mistake if it is not the case!!!
3.5.2. MT ensemble¶
- GlobalParameter.nbr_type_molecule
Type [int]
The number of Molecule Type defined by the user – found in the list L_moleculetype.
- GlobalParameter.IS_layer_selection
Type [bool]
Set to True if there are any need of a layer geometry selection. It can be for a diagram or for QM selection. By default set to False.
Note
This attribute is set by Frog and should not be define by the user.
- GlobalParameter.layer_nbr_max
Type [int]
If there are several layer geometric selection (for diagram or QM selction), layer_nbr_max contains the maximal number of layer required. The aim is to do the layer attribution only once with this maximal layer number. If some diagrams use less possible layer (for instance 2 instead of 5), then the molecule in deeper layer are assigned to 0 (for instance the molecule at the layer 3 is assigned to 0).
Note
This attribute is set by Frog and should not be define by the user.
3.5.3. First and third parralellization¶
- GlobalParameter.total_time_step
Type [integer]
The total number of time step read in the topology file. To define it, use GP.nbr_time_step and GP.trotter_step
Should not be defined by the user – would be overwritten in any case.
- GlobalParameter.nbr_time_step_core
Type [list]
A list of integer (size of the list = GP.nbr_parra). Every component define the number of time step to perform for every cores during a parralelized run – during the first and third part.
