Template:MDCOMBINATIONS: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 4: Line 4:
|  Ensemble                || Andersen        || Nose-Hoover      || Langevin        || Multiple Andersen  
|  Ensemble                || Andersen        || Nose-Hoover      || Langevin        || Multiple Andersen  
|-
|-
| rowspan="3" |NVE          ||colspan="4" | {{TAG|MDALGO}}=1, {{TAG|ANDERSEN_PROB}}=0.0
| rowspan="3" |NVE          ||colspan="4" | {{TAG|MDALGO}}=1, {{TAG|ANDERSEN_PROB}}=0.0
|-
|-
|                          ||colspan="4" | or
|                          colspan="4" | or
|-
|-
|                          ||colspan="4" | {{TAG|MDALGO}}=0, {{TAG|SMASS}}=-3                               
|                          colspan="4" | {{TAG|MDALGO}}=0, {{TAG|SMASS}}=-3                               
|-
|-
| rowspan="2"|NVT          ||{{TAG|MDALGO}}=1 ||{{TAG|MDALGO}}=2  || {{TAG|MDALGO}}=3 || {{TAG|MDALGO}}=13
| rowspan="2"|NVT          ||{{TAG|MDALGO}}=1 ||{{TAG|MDALGO}}=2  || {{TAG|MDALGO}}=3 || {{TAG|MDALGO}}=13

Revision as of 13:56, 29 May 2019

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1, ANDERSEN_PROB=0.0
or
MDALGO=0, SMASS=-3
NVT MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=13
ISIF=2 ISIF=2 ISIF=2 ISIF=2
NPT not available not available MDALGO=3 not available
ISIF=3