Metadynamics calculations: Difference between revisions

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(Created page with " == How to == === Anderson thermostat === * For a metadynamics run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDALGO}}=1 ({{TAG|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG|ANDERSEN_PROB}} #Set the parameters {{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}} #Define collective variables in the {{FILE|ICONST}}-file, and set the <code>S...")
 
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== How to ==
=== Anderson thermostat ===
=== Anderson thermostat ===


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[[Category:Advanced molecular-dynamics sampling]][[Category:How to]]
[[Category:Advanced molecular-dynamics sampling]][[Category:Howto]]

Latest revision as of 11:55, 16 October 2024

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.

References