MDALGO
MDALGO = 0 | 1 | 2 | 3 | 11 | 21 | 13
Default: MDALGO = 0
Description: MDALGO specifies the molecular dynamics simulation protocol (in case IBRION=0, and provided VASP was compiled with -Dtbdyn).
- MDALGO=0
Standard molecular dynamics, the same behavior as if VASP were compiled without -Dtbdyn option, i.e., all the simulation methods and flags discussed in this document are inactive.
- MDALGO=1
Andersen thermostat.
- MDALGO=2
Nose-Hoover thermostat (SMASS needs to be specified in the INCAR file).
- MDALGO=3
Langevin dynamics.
- MDALGO=11
Metadynamics with Andersen thermostat.
- MDALGO=21
Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).
- MDALGO=13
Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.
Related Tags and Sections
IBRION, ISIF, SMASS, ANDERSON_PROB, RANDOM_SEED, LBLUEOUT, SHAKETOL, SHAKEMAXITER, HILLS_H, HILLS_W, HILLS_BIN, INCREM, STATUS, VALUE_MIN, VALUE_MAX, LANGEVIN_GAMMA, LANGEVIN_GAMMA_L, PMASS