This commit is contained in:
Axel Kohlmeyer
2022-12-27 10:29:25 -05:00
parent 1e5e6063d3
commit 7fb9ee1147

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@ -80,10 +80,10 @@ For dihedral style *table/cut* the following coefficients must be
defined for each dihedral type via the :doc:`dihedral_coeff
<dihedral_coeff>` command as in the example above.
* style (aat)
* cutoff prefactor
* cutoff angle1
* cutoff angle2
* style (= aat)
* cutoff prefactor (unitless)
* cutoff angle1 (degrees)
* cutoff angle2 (degrees)
* filename
* keyword
@ -95,9 +95,9 @@ cutoff function:
f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
The cutoff specifies an prefactor to the cutoff function. While this
value would ordinarily equal 1 there may be situations where the value
should change.
The cutoff includes a prefactor *K* to the cutoff function :math:`f(\theta)`.
While this value would ordinarily be 1, there may be situations where the value
could be different.
The cutoff :math:`\theta_1` specifies the angle (in degrees) below which
the dihedral interaction is unmodified, i.e. the cutoff function is 1.