Template:MDCOMBINATIONS: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 14: Line 14:
|                                      style="text-align: center;"| {{TAG|ISIF}}=3   
|                                      style="text-align: center;"| {{TAG|ISIF}}=3   
|-
|-
| rowspan="2" style="text-align: center;"|[[NVT ensemble|NVT]]           ||style="text-align: center;"|{{TAG|MDALGO}}=1 ||style="text-align: center;"|{{TAG|MDALGO}}=2 ||style="text-align: center;"| {{TAG|MDALGO}}=3 || style="text-align: center;"|{{TAG|MDALGO}}=13
| rowspan="2" style="text-align: center;"|[[NpH ensemble|NpH]]         || rowspan="2" style="text-align: center;"|not available  || rowspan="2" style="text-align: center;"|not available    ||  style="text-align: center;"|{{TAG|MDALGO}}=3 || rowspan="2" style="text-align: center;"|not available
|-
|-
|                             style="text-align: center;"|{{TAG|ISIF}}=2  ||style="text-align: center;"|{{TAG|ISIF}}=2    ||style="text-align: center;"|
|                                       style="text-align: center;"| {{TAG|ISIF}}=3
|}
|}

Revision as of 17:52, 4 July 2019

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1, 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
NpH not available not available MDALGO=3 not available
ISIF=3