Condition

Using the conditions listed below, we can create various Verlet lists. Depending on the selected condition, one, two, or more lists will be generated. Each created list ensures that all pairs of particles within it satisfy a specific condition.

For example, if we select the intramolecular-intermolecular condition, two Verlet lists are created. The first list ensures all pairs consist of particles with the same modelId value, while the second list ensures the modelId value differs for each particle in the pair. These lists are associated with labels: “intra” and “inter” respectively.

To employ one of the created lists in a potential, select the corresponding label in the potential’s condition parameter. For instance, to use the “inter” condition:

{
  "condition": "inter"
}

To implement conditional Verlet lists, first create the conditional list, then select the desired condition (from those available) for use in the potential.

All Verlet lists created by a condition share the same Verlet radius. Consequently, all lists have cutOff and cutOffVerletFactor as parameters. The Verlet radius is determined by:

\[r_{\text{verlet}} = \text{cutOff} \times \text{cutOffVerletFactor}\]

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The available conditions are:

• all
• intramolecular-intermolecular
• non excluded
• non excl intra - non excl inter
• non excl intra - non excl inter - non excl charged
• non excl intra - non excl inter - non excl inter charged
• intermolecular different type

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Tip

The cutOff parameter is typically not specified explicitly, as it is externally determined by the potentials present in the simulation.