PyMetadynamics

Official Resources

• Homepage: N/A (Method/Module)
• Source Repository: N/A
• Documentation: See PLUMED or ASE documentation.
• License: N/A

Overview

Status: ℹ️ MODULE / METHOD

"PyMetadynamics" is not a standalone software package. It refers to the implementation of Metadynamics algorithms in Python, typically within larger packages like:

• PLUMED: Has Python wrappers (plumed Python module).
• ASE: ase.md.metadynamics module.
• PySAGES: Python Suite for Advanced General Ensemble Simulations.

Metadynamics is used in structure prediction to overcome energy barriers and explore the free energy landscape.

Recommendation

Use PLUMED (Category: Dynamics) or ASE for metadynamics calculations.

Verification & Sources

• Confidence: ✅ VERIFIED (As a method/module)
• Context: Often used in conjunction with MD codes (LAMMPS, GROMACS) or ASE.