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Metadynamics

For the brief overview of the method, see Sec. 6.62.1 and references therein. The computational setup for metadynamics should contain the following items:
  1. set the standard MD-related flags: IBRION=0, TEBEG, POTIM, NSW
  2. set MDALGO to 11 or 21 for metadynamics with an Andersen, or Nose-Hoover thermostat, respectively (check description of ANDERSEN_PROB and SMASS for the thermostat-specific setting)
  3. define the parameters HILLS_H, HILLS_W, HILLS_BIN, see Sec. 6.62.3.
  4. define collective variables in the file ICONST (see Sec. 6.62.4), the input parameter STATUS for collective variables must be set to 5
  5. if needed, define bias potential in file PENALTYPOT, see Sec. 6.62.4

The actual time-dependent bias potential is written in the file HILLSPOT, 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. For the continuation of metadynamics run, copy HILLSPOT into PENALTYPOT. The values of all collective variables for each MD step are listed in file REPORT, check the lines after the string "Metadynamics".


next up previous contents index
Next: Biased molecular dynamics Up: Performing the simulations Previous: Performing the simulations   Contents   Index
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