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Due to my latest work with neighbor lists, I think three additional methods could be useful
def remove_neighbor_list(self, options: NeighborListOptions):
"""remove a list from a `System` based on the provided `options`"""
...
def slice_neighborlist(
self,
options: NeighborListOptions,
axis: str,
labels: Labels,
):
"""Create a new sub list from an already present list."""
...
def split_neighborlist(
self,
options: NeighborListOptions,
new_options: List[NeighborListOptions],
axis: str,
grouped_labels: List[Labels],
):
"""Create multiple sublists based on a present list."""
...
The last two should work similar to the slice
/split
operation that we have on a TensorBlock
.
Background: If you have hybrid model that works on top of classic force field that already defines fixed pairs for bonds/angle/dihedral interactions, it might be useful to exclude these fixed pairs in your model because interactions are already well parametrized with these fixed pairs.
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