parmed.topologyobjects.TorsionTorsionType¶
-
class
parmed.topologyobjects.TorsionTorsionType(dims, ang1, ang2, f, dfda1=None, dfda2=None, d2fda1da2=None, list=None)[source]¶ The type containing the parameter maps for the Amoeba torsion-torsion potentials. It contains the original potential as well as interpolated first and second derivatives for the AMOEBA force field.
- Parameters
- dims
tuple of 2 ints The table dimensions
- ang1
list of floats The list of angles in the first dimension
- ang2
list of floats The list of angles in the second dimension
- f
list of floats The interpolation table for the energy
- dfda1
list of floats The interpolation table of the gradient w.r.t. angle 1
- dfda2
list of floats The interpolation table of the gradient w.r.t. angle 2
- d2fda1da2
list of floats The interpolation table of the 2nd derivative w.r.t. both angles
- list
TrackedList The list containing this coupled torsion-torsion map
- dims
- Attributes
- dims
tuple of 2 ints The table dimensions
- ang1
list of floats The list of angles in the first dimension
- ang2
list of floats The list of angles in the second dimension
- f
_TorTorTable The interpolation table for the energy as a _TorTorTable
- dfda1
_TorTorTable The interpolation table for the first gradient as a _TorTorTable
- dfda2
_TorTorTable The interpolation table for the second gradient as a _TorTorTable
- d2fda1da2
_TorTorTable The interpolation table for the second derivative as a _TorTorTable
- list
TrackedList The list that may, or may not, contain this TorsionTorsionType
- idx
int The index of this item in the list or iterable defined by list
- dims
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__init__(dims, ang1, ang2, f, dfda1=None, dfda2=None, d2fda1da2=None, list=None)[source]¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__(dims, ang1, ang2, f[, dfda1, …])Initialize self.
Attributes
idx