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For the brief overview of the method, see Sec. 6.62.1 and references
therein. The computational setup for metadynamics should contain the following
- set the standard MD-related flags: IBRION=0, TEBEG, POTIM, NSW
- 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)
- define the parameters HILLS_H, HILLS_W, HILLS_BIN, see Sec. 6.62.3.
- define collective variables in the file ICONST (see Sec. 6.62.4), the input
parameter STATUS for collective variables must be set to 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".
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