MDALGO: Difference between revisions
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*{{TAG|MDALGO}}=1 | *{{TAG|MDALGO}}=1 | ||
: | :Andersen thermostat.<ref name="Andersen80"/> | ||
*{{TAG|MDALGO}}=2 | *{{TAG|MDALGO}}=2 | ||
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{{TAG|PMASS}} | {{TAG|PMASS}} | ||
== References == | |||
<references> | |||
<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref> | |||
</references> | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Dynamics]] | [[Category:INCAR]][[Category:Dynamics]] | ||
Revision as of 10:07, 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
- Andersen thermostat.[1]
- MDALGO=2
- MDALGO=3
- 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