MDALGO: Difference between revisions

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{{TAGDEF|MDALGO|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 11 {{!}} 21 {{!}} 13|0}}
{{TAGDEF|MDALGO|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 11 {{!}} 21 {{!}} 13|0}}


Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0, and provided VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).  
Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0 and VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).  
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Revision as of 15:37, 9 April 2014

MDALGO = 0 | 1 | 2 | 3 | 11 | 21 | 13
Default: MDALGO = 0 

Description: MDALGO specifies the molecular dynamics simulation protocol (in case IBRION=0 and VASP was compiled with -Dtbdyn).


Standard molecular dynamics (IBRION=0), the same behavior as if VASP were compiled without -Dtbdyn.
Andersen thermostat.
Nose-Hoover thermostat (SMASS needs to be specified in the INCAR file).
Langevin dynamics.
Metadynamics with Andersen thermostat.
Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).
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


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