| This is part of the colvar module |
Calculate the total potential energy of the simulation box.
The potential energy can be biased e.g. with umbrella sampling [13] or with well-tempered metadynamics [21].
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.
- Warning
- Some MD engines communicate to PLUMED the energy without the long tail corrections, leading to a small mismatch. If this is the case, use the energy from the MD engine for reweighting. See #567.
- Bug:
- Acceptance for replica exchange when ENERGY is biased is computed correctly only if all the replicas have the same potential energy function. This is for instance not true when using GROMACS with lambda replica exchange or with plumed-hrex branch.
- Examples
The following input instructs plumed to print the energy of the system
Click on the labels of the actions for more information on what each action computes
ene: ENERGY The ENERGY action with label ene calculates a single scalar value
PRINT ARGthe input for this action is the scalar output from one or more other actions. =ene The PRINT action with label
- Glossary of keywords and components
1.8.17