meld.system.montecarlo.DoubleTorsionMover
- class meld.system.montecarlo.DoubleTorsionMover(index1a, index1b, atom_indices1, index2a, index2b, atom_indices2)[source]
Bases:
Mover
A class to move pairs of torsions
- __init__(index1a, index1b, atom_indices1, index2a, index2b, atom_indices2)[source]
Initialize a DoubleTorsionMover
- Parameters
index1a (
AtomIndex
) – first atom of first bondindex1b (
AtomIndex
) – second atom of first bondatom_indices1 (
List
[AtomIndex
]) – atoms to rotate around first bondindex2a (
AtomIndex
) – first atom of second bondindex2b (
AtomIndex
) – second atom of second bondatom_indices2 (
List
[AtomIndex
]) – atoms to rotate around second bond
Methods
__init__
(index1a, index1b, atom_indices1, ...)Initialize a DoubleTorsionMover
trial
(state, runner)Perform a Metropolis trial