Running Multiple Walkers Metadynamics Simulations with ASE and PLUMED Using a MACE Potential

The following is the workflow to run multiple walkers metadynamics simulation with MACE as the interatomic potential and ASE as the MD engine:

1. Train the MACE Potential and Prepare the System:

   • Follow the external tutorials to train your MACE potential.
   • Decide the number of walkers and the starting configuration of each walker.
   • Create a separate directory for each walker.
   • Equilibrate the system at its local minimum structure from the training set to ensure that the potential is stable.
   • If the walkers start from different local minima, perform additional equilibration for each local minimum if necessary.

2. Setup the Multiple Walkers Metadynamics Simulations:

   • Create a directory to store all the bias potentials being added.
   • Write a separate PLUMED input file for each walker to define the CVs and metadynamics setup.

3. Run the Simulations:

   • Run all the walkers with the MD engine of choice.
   • Monitor the simulations of all the walkers to ensure that all the metastable states and transitions of interest are being explored.

4. Analyze the Results and Post-Processing:

   • Use PLUMED tools to analyze the CVs and the bias potentials.
   • Generate the free energy surface by summing up all the bias potentials or reweighing the biases applied.
   • Check the convergence of the results.