The RETIS section

Specifies settings for RETIS simulations. Note that the section for TIS also needs to be defined for a RETIS simulation.

Example RETIS section:
RETIS settings
--------------
swapfreq = 0.5
relative_shoots = None
nullmoves = True
swapsimul = True

Description of keywords for the RETIS section

The following keywords can be set for the RETIS section:

Keyword swapfreq

swapfreq = float

This defines how often we perform swapping moves. This gives the percentage of swapping moves in the simulation, e.g.: swapfreq = 0.5 corresponds to 50% swapping moves, the 50% other moves will be TIS moves.

Default
No default, this setting must be specified.

Keyword relative_shoots

relative_shoots = None or list of floats

Relative shooting means that we perform TIS moves in the ensembles with unequal frequencies. This is selected by specifying the relative frequency for each ensemble in a list, e.g. relative_shoots = [0.1, 0.1, 0.2, 0.6] for four ensembles, where these numbers give the relative probability of choosing an ensemble. TIS moves are then carried out in the selected ensemble and a null move or no move is carried out in the other ensembles depending on the keyword setting for nullmove.

If relative_shoots = None we are not performing relative shooting and TIS moves are performed in all path ensembles.

Default
No default, this setting must be specified.

Keyword nullmoves

nullmoves = boolean

If True we perform null moves in the ensembles not included in a swapping move. Otherwise, no move is done in these ensembles.

Default
No default, this setting must be specified.

Keyword swapsimul

swapsimul = boolean

If True several swaps are performed at the same time, that is we attempt to swap several pairs of path ensembles. If this is False, we will only attempt to swap one pair.

Default
No default, this setting must be specified.