freemc — Executes a simulation of free energies using the Wang-Landau method
freemc ::= (particlesets?, particlelayout?, potential?, mcupdate?, parameter*)
The freemc element holds information about a free energy calculation. Specifically, it is where potential creation and particleset creation should take place. Also, specifies output options for the code.
Initialize the particle set and Hamiltonian and mcupdate.
The following elements occur in simulation: particlesets, particlelayout, potential, mcupdate
none
The freemc element is the highest level unit of a free energy simulation. Within a freemc element, the potential and ensemble are uniquely defined and they operate on a particle set. The simulation element can contain a number of freemc elements with different potentials and ensembles (untested).
The list of meaningful freemc parameters.
| name | condition | datatype | meaning |
|---|---|---|---|
| stride | none | int | Number of accepted Monte Carlo steps between output of system state |
| outputlevel | 0 | 1 | 2 | int | Set ``verboseness'' -- amount of output to generate. 0 outputs the least information and 2 the most. |
This example shows to how to run a free energy MC simulation, outputting more than minimal but not extremely verbose, and recording data every thousand steps. It assumes that the required elements (particlesets and potential) are setup elsewhere.
<freemc>
<parameter name="stride">1000</parameter>
<parameter name="outputlevel">1</parameter>
<mcupdate>
... mcupdate options go here ...
</mcupdate>
</freemc>