MaxDistanceRestraint

The MaxDistanceRestraint is a bond potential that applies a harmonic restraint when the distance between two particles exceeds a specified maximum distance. This can be useful for maintaining the overall structure of a system while allowing some flexibility.

\[\begin{split}U = \begin{cases} 0 & \text{if } r \leq r_{\text{max}} \\ \frac{1}{2}K(r - r_{\text{max}})^2 & \text{if } r > r_{\text{max}} \end{cases}\end{split}\]

where:

\(K\) is the spring constant
\(r\) is the current distance between the bonded particles
\(r_{\text{max}}\) is the maximum allowed distance

type: Bond2, MaxDistanceRestraint
parameters: None
data:
- id_i: int: Id of one particle
- id_j: int: Id of the other particle
- K: real: Spring constant \([energy]/[distance]^2\)
- maxDistance: real: Maximum allowed distance \([distance]\)

Example:

"maxDistanceRestraints":{
  "type":["Bond2","MaxDistanceRestraint"],
  "parameters":{},
  "labels":["id_i", "id_j", "K", "maxDistance"],
  "data":[[0, 1, 100.0, 2.0],
          [1, 2, 100.0, 2.5],
          [2, 3, 100.0, 2.2]]
}