Run with PLUMED#

You will learn: how to enable PLUMED for an ACEMD run — enhanced sampling (metadynamics, steered MD), complex restraints, and on-the-fly collective-variable output.

Note

This page is a stub. Detailed worked examples will land in a future release; until then the PLUMED user documentation covers the input-file syntax and the available actions.

Setup#

Point ACEMD at a PLUMED input file via the top-level plumedfile key:

input.yaml#
structure: structure.prmtop
coordinates: structure.pdb
plumedfile: plumed.dat
thermostat: true
run: 100ns

The plumed.dat file follows PLUMED’s standard input syntax — no ACEMD-specific changes.

Run#

acemd

Gotchas#

  • PLUMED uses its own atom numbering (1-based, in the topology’s order). Atom indices in plumed.dat are independent of ACEMD’s atom-selection syntax.

  • The acemd-base package does not include PLUMED. Install the full acemd package, or install PLUMED separately and let ACEMD find it.

See also#