Metadynamics calculations

Anderson thermostat

• For a metadynamics run with Andersen thermostat, one has to:

1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW
2. Set MDALGO=1 (MDALGO=11 in VASP 5.x), and choose an appropriate setting for ANDERSEN_PROB
3. Set the parameters HILLS_H, HILLS_W, and HILLS_BIN
4. Define collective variables in the ICONST-file, and set the STATUS parameter for the collective variables to 5
5. If needed, define the bias potential in the PENALTYPOT-file

The actual time-dependent bias potential is written to the HILLSPOT-file, which is updated after adding a new Gaussian. At the beginning of the simulation, VASP attempts to read the initial bias potential from the PENALTYPOT-file. For the continuation of a metadynamics run, copy HILLSPOT to PENALTYPOT. The values of all collective variables for each MD step are listed in REPORT-file, check the lines after the string Metadynamics.

Nose-Hoover thermostat

• For a metadynamics run with Nose-Hoover thermostat, one has to:

1. Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW
2. Set MDALGO=2 (MDALGO=21 in VASP 5.x), and choose an appropriate setting for SMASS
3. Set the parameters HILLS_H, HILLS_W, and HILLS_BIN
4. Define collective variables in the ICONST-file, and set the STATUS parameter for the collective variables to 5
5. If needed, define the bias potential in the PENALTYPOT-file

The actual time-dependent bias potential is written to the HILLSPOT-file, which is updated after adding a new Gaussian. At the beginning of the simulation, VASP attempts to read the initial bias potential from the PENALTYPOT-file. For the continuation of a metadynamics run, copy HILLSPOT to PENALTYPOT. The values of all collective variables for each MD step are listed in REPORT-file, check the lines after the string Metadynamics.

Related tags and sections

ICONST, HILLS_H, HILLS_W, HILLS_BIN, PENALTYPOT, HILLSPOT, REPORT

Metadynamics, Using metadynamics to train a machine-learned force field

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