intramolecular-intermolecular

Note

For a description of the common aspects of conditions, including their usage and shared parameters (cutOff, cutOffVerletFactor), please refer to the general conditions documentation.

Using this condition two Verlet list are generated.

1. The first list contains pairs with the same modelId, this list is labeled as "intra".

2. The second list contains pairs with different modelId, this list is labeled as "inter".

---

• type: VerletConditionalListSet, intra_inter.

• parameters:

  • cutOff : float, optional, default: 0.

  • cutOffVerletFactor : float, optional, default: 1.1 .

• data: None.

---

Example:

"entryName":{
  "type":["VerletConditionalListSet","intra_inter"]
  "parameters":{
    "cutOff":1.0,
    "cutOffVerletFactor":1.2
  },
}