acceptor — Decides whether or not to accept a proposed particle configuration change.
acceptor ::= (parameter*)
The acceptor element holds information about how to generate the acceptance probability, as well as some information about the reaction path.
None
none
Required, the procedure by which to decide whether or not to accept moves. Default is ``canonical'', selecting the canonical ensemble. Other options are ``microcanonical'', and ``always'' (accept every attempted move).
The acceptor element hold the information for the procedure which accepts or rejects Monte Carlo particle configuration changes. It must be included within mcupdate.
The list of meaningful acceptor parameters.
| name | condition | datatype | default | meaning |
|---|---|---|---|---|
| reaction_path | n/a | string | "default" | The file from which to read in the reaction path. |
| numframes | n/a | int | 1 | The number of particle configurations specified in reaction_path. |
| segment_length | Angstroms | scalar | 0.0 | The distance between frames in the reaction_path read in. Only necessary if one is not using interpolate_frames parameter, otherwise it is recalculated after interpolation. |
| interpolate_frames | n/a | int | n/a | The number of frames to use for the reaction coordinate, which is interpolated from reaction_path. |
| temperature | eV | scalar | 0.0 | The temperature to use for the canonical ensemble. Only valid if the canonical ensemble is used. |
| total_energy | eV | scalar | 0.0 | The total energy to use for the microcanonical ensemble. Only valid if the microcanonical ensemble is used. |
| reg_start | n/a | int | 0 | Do not let the system explore particle configurations that project to reaction coordinate values less than this. If used, should also set region_finish. Also, beware that in the current implementation, these numbers are read in again in the mcupdate element and the two locations' values must agree. |
| reg_finish | n/a | int | 1 | Do not let the system explore particle configurations that project to reaction coordinate values greater than this. If used, should also set region_start. Also, beware that in the current implementation, these numbers are read in again in the mcupdate element and the two locations' values must agree. |
This example shows to how to set up the acceptor simulation with some typical options.
<acceptor type="canonical">
<parameter name="reaction_path">longer_straight_path.xyz</parameter>
<parameter name="numframes">1000</parameter>
<!-- Specify "segment_length" if not interpolating more frames or "interpolate_frames" if you are-->
<parameter name="segment_length">4.37820e-03</parameter>
<!--parameter name="interpolate_frames">1000</parameter-->
<!-- for now, temperature is specified in units of k_B*T; that is, eV-->
<parameter name="temperature">0.10</parameter>
<parameter name="reg_start">370</parameter>
<parameter name="reg_finish">505</parameter>
</acceptor>