Metadynamics calculations: Difference between revisions

Latest revision as of 15:07, 28 May 2026

Anderson thermostat

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

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

Set the standard MD-related tags: IBRION=0, TEBEG, POTIM, and NSW
Set MDALGO=2 (MDALGO=21 in VASP 5.x), and choose an appropriate setting for SMASS
Set the parameters HILLS_H, HILLS_W, and HILLS_BIN
Define collective variables in the ICONST-file, and set the STATUS parameter for the collective variables to 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, Nucleophilic substitution of chloromethane by chloride using metadynamics

@@ Line 18: / Line 18: @@
 #If needed, define the bias potential in the {{FILE|PENALTYPOT}}-file
-The actual time-dependent bias potential is written to the {{FILE|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 {{FILE|PENALTYPOT}}-file. For the continuation of a metadynamics run, copy {{FILE|HILLSPOT}} to {{FILE|PENALTYPOT}}. The values of all collective variables for each MD step are listed in {{FILE|REPORT}}-file, check the lines after the string <tt>[[Metadynamics|Metadynamics]]</tt>.
+The actual time-dependent bias potential is written to the {{FILE|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 {{FILE|PENALTYPOT}}-file. For the continuation of a metadynamics run, copy {{FILE|HILLSPOT}} to {{FILE|PENALTYPOT}}. The values of all collective variables for each MD step are listed in {{FILE|REPORT}}-file, check the lines after the string <tt>Metadynamics</tt>.
 <div id="BiasedMD"></div>