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          ||{{TAG|MDALGO}}=1 || rowspan="3" |not available                ||  rowspan="3" |not available              || {{TAG|MDALGO}}=13    
| rowspan="3" |NVE          ||{{TAG|MDALGO}}=1 || rowspan="3" |not available                ||  rowspan="3" |not available              || rowspan="3" |not available    
|-
|-
|                            {{TAG|ISIF}}=0                    || {{TAG|ISIF}}=0
|                            {{TAG|ISIF}}=0                    ||  
|-
|-
|{{TAG|ANDERSEN_PROB}}=0.0  ||                                   {{TAG|ANDERSEN_PROB}}=0.0           
|{{TAG|ANDERSEN_PROB}}=0.0  ||                                              
|-
|-
| 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 11:28, 29 May 2019

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1 not available not available not available
ISIF=0
ANDERSEN_PROB=0.0
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