GaussianPotential #

The well-known, widely-used gaussian function.

\[U(v) = k\exp\left(\frac{-(v - v_0)^2}{2\sigma^2}\right)\]

This function is not strictly periodic, so the \( \sigma \) should be enough small relative to \( \pi \) .

Example #

[[forcefields.local]]
interaction = "DihedralAngle"
potential   = "Gaussian"
topology    = "none"
parameters  = [
    {indices = [0, 1, 2, 3], v0 = 1.0, k = -100.0, sigma = 5.0},
    # ...
]

Input Reference #

k: Floating
- It determines the strength of the potential.
- If positive, the gaussian becomes repulsive.
sigma: Floating
- It determines the width of the gaussian.
v0: Floating
- It determines the peak of the gaussian.
indices: Array of Integers (length = 4)
- Indices of particles that interact with each other. The index is 0-based.
offset: Integer(Optional. By default, 0.)
- Offset of index.