MDALGO: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 8: | Line 8: | ||
*{{TAG|MDALGO}}=1 | *{{TAG|MDALGO}}=1 | ||
:Andersen thermostat. | :[[Thermostats|Andersen thermostat]]. | ||
*{{TAG|MDALGO}}=2 | *{{TAG|MDALGO}}=2 | ||
| Line 17: | Line 17: | ||
*{{TAG|MDALGO}}=11 | *{{TAG|MDALGO}}=11 | ||
:Metadynamics with Andersen thermostat. | :[[Metadynamics]] with [[Thermostats|Andersen thermostat]]. | ||
*{{TAG|MDALGO}}=21 | *{{TAG|MDALGO}}=21 | ||
:Metadynamics with Nose-Hoover Thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | :[[Metadynamics]] with Nose-Hoover Thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | ||
*{{TAG|MDALGO}}=13 | *{{TAG|MDALGO}}=13 | ||
:Up to three user-defined atomic subsystems coupled with independent Andersen thermostats. | :Up to three user-defined atomic subsystems coupled with independent [[Thermostats|Andersen thermostats]]. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 09:52, 10 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).
- MDALGO=0
- MDALGO=1
- MDALGO=2
- MDALGO=3
- Langevin dynamics.
- MDALGO=11
- 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