Move Schemes
Move schemes define the Monte Carlo moves to be used during path sampling. There is one move scheme per path sampling simulation; it may consist of multiple move strategies that create individual Monte Carlo moves.
Some move schemes are designed to be used as-is, without allowing the user to mix in other move strategies. Others are designed to be extended by additional strategies.
Move schemes can be made under the top-level keyword schemes.
The following types are available:
spring-shooting
Move scheme for TPS with the spring-shooting algorithm. Under most circumstances, the network provided here should be a 2-state TPS network.
type - type identifier; must exactly match the string
spring-shooting(required)name (string) - name this object in order to reuse it
network (network) - network to use with this scheme (required)
k_spring (EvalFloat) - spring constant for the spring shooting move (required)
delta_max (EvalIntStrictPos) - maximum shift in shooting point (number of frames) (required)
engine (engine) - engine to use with this scheme (required)
one-way-shooting
One-way-shooting move scheme. This can be extended with additional user-defined move strategies.
type - type identifier; must exactly match the string
one-way-shooting(required)name (string) - name this object in order to reuse it
network (network) - network to use with this scheme (required)
selector (shooting-point-selector) - shooting point selection algorithm to use.
engine (engine) - engine to use with this scheme (required)
strategies (strategy) - None
scheme
Generic move scheme. Add strategies to this to make it useful. This defaults to a scheme that first chooses a move type, and then chooses the specific move within that type (i.e., OrganizeByMoveGroupStrategy)