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Commit b5a31fa6 authored by Giovanni Bussi's avatar Giovanni Bussi
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Added note on #115

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...@@ -36,6 +36,16 @@ Calculate the total energy of the simulation box. ...@@ -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. 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 \par Examples
The following input instructs plumed to print the energy of the system The following input instructs plumed to print the energy of the system
\verbatim \verbatim
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