Generalized Ensemble Methods

To perform generalized ensemble simulations such as replica exchange or simulated tempering
you have to set up the discreteTempering section in the freeEnergy section of the control file. For example

<freeEnergy>
   <discreteTempering>
     <ladder active="true">
       <rung>
         <temperature>300.</temperature>
       </rung>
       <rung>
         <temperature>340.</temperature>
       </rung>
    </ladder>
</freeEnergy>

defines a two rung ladder in the generalized ensemble space, for which the rungs differ by temperature. For Hamilton replica exchange and related methods please check the Plumed section. If you want to run replica exchange MD the ladder definitions have to be the same for all replica input files.