RESEARCH USE
Where PLUMED fits
Define physically interpretable collective variables for the research question, then call PLUMED from a supported molecular-dynamics engine for enhanced sampling or free-energy calculations, or use it to post-process an existing trajectory. Preserve the PLUMED input, host-engine and patch versions, topology and units, bias parameters, initial conditions, and independent runs. Assess convergence, reweighting, and hysteresis before interpretation.
Research tasks
- Define and calculate collective variables
- Run metadynamics and other enhanced-sampling methods
- Estimate free-energy surfaces and analyze simulation trajectories
What to evaluate before use
- An incomplete collective variable can hide slow degrees of freedom and create apparent convergence. Bias settings can also change what dynamical interpretation remains valid.
- Free-energy estimates depend on sampling coverage, reweighting, and statistical uncertainty. A single trajectory or smooth plot does not replace independent runs and convergence diagnostics.
Verification note
This entry summarizes the resource's role without assessing scientific accuracy or endorsing its outputs. Features and terms can change; consult the official source before adopting it for consequential work.
enhanced samplingfree-energy calculations
Last verified: 2026-09-19
Source: official documentation ↗