diff --git a/src/colvar/Energy.cpp b/src/colvar/Energy.cpp index a665ff08ee6961c96a8679f658fbe1e7e96d95f0..9b55c949bb6738f5d6c9a7ae593d3f8633b54a3e 100644 --- a/src/colvar/Energy.cpp +++ b/src/colvar/Energy.cpp @@ -36,6 +36,16 @@ Calculate the total energy of the simulation box. Total energy can be biased with umbrella sampling \cite bart-karp98jpcb or with well tempered metadynamics \cite Bonomi:2009p17935. +Notice that this CV could be unavailable with some MD code. When +it is available, and when also replica exchange is available, +metadynamics applied to ENERGY can be used to decrease the +number of required replicas. + +\bug Acceptance for replica exchange when \ref ENERGY is biased +is computed correctly only of all the replicas has the same +potential energy function. This is for instance not true when +using GROMACS with lambda replica exchange of with plumed-hrex branch. + \par Examples The following input instructs plumed to print the energy of the system \verbatim