ContactsMeasure

The ContactsMeasure step calculates and records the distances between specified pairs of particles over time.

Output format:

# Step 1
id1 id2 distance
id3 id4 distance
...
# Step 2
id1 id2 distance
id3 id4 distance
...

---

• type: ParticlesListMeasure, ContactsMeasure

• parameters:

  • outputFilePath: string: Path to the output file

• data:

  • id_i: int: ID of the first particle in the pair

  • id_j: int: ID of the second particle in the pair

Example:

"contactsMeasure":{
  "type":["ParticlesListMeasure","ContactsMeasure"],
  "parameters":{
    "intervalStep": 10000,
    "outputFilePath": "contacts.dat"
  },
  "labels":["id_i", "id_j"],
  "data":[
    [1, 5],
    [2, 6],
    [3, 7]
  ]
}

Note

The output file will contain the step number and the distance for each specified pair of particles.

Tip

This measure is useful for tracking specific interactions or distances in the system, such as monitoring protein contacts or ligand-receptor distances.