Move Strategies

Move strategies define the specific types of moves that are used in a move scheme, and set parameters on those moves. The following types are available:

one-way-shooting

Use one-way-shooting moves in this move scheme.

  • type - type identifier; must exactly match the string one-way-shooting (required)

  • name (string) - name this object in order to reuse it

  • selector (shooting-point-selector) - shooting point selection algorithm to use.

  • engine (engine) - the engine for moves of this type (required)

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)

nearest-neighbor-repex

Use replica exchange only between nearest-neighbor interfaces in this move scheme.

  • type - type identifier; must exactly match the string nearest-neighbor-repex (required)

  • name (string) - name this object in order to reuse it

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)

all-set-repex

Use replica exchange allowing swap attempts between any pair of ensembles within the same interface set.

  • type - type identifier; must exactly match the string all-set-repex (required)

  • name (string) - name this object in order to reuse it

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)

path-reversal

Use path reversal moves in this move scheme.

  • type - type identifier; must exactly match the string path-reversal (required)

  • name (string) - name this object in order to reuse it

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)

minus

Use the minus move in this move scheme. This strategy uses the M-shaped, or multiple interface set minus move, and always keeps a sample in the minus interface.

  • type - type identifier; must exactly match the string minus (required)

  • name (string) - name this object in order to reuse it

  • engine (engine) - the engine for moves of this type (required)

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)

single-replica-minus

Use the single-replica minus move in this move scheme. This strategy does not keep a replica in the minus ensemble; instead, that trajectory is only temporarily created during this move. This should not be used if there are multiple interface sets with the same initial state.

  • type - type identifier; must exactly match the string single-replica-minus (required)

  • name (string) - name this object in order to reuse it

  • engine (engine) - the engine for moves of this type (required)

  • group (string) - the group name for these movers

  • replace (bool) - whether this should replace existing objects (default True)