Template:MDCOMBINATIONS: Difference between revisions

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|  Ensemble                || Andersen        || Nose-Hoover      || Langevin        || Multiple Andersen  
|  Ensemble                || Andersen        || Nose-Hoover      || Langevin        || Multiple Andersen  
|-
|-
| rowspan="3" style="text-align: center;"|NVE          ||colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=1,  {{TAG|ANDERSEN_PROB}}=0.0
| rowspan="3" style="text-align: center;"|[[NVE ensemble|NVE]]         ||colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=1,  {{TAG|ANDERSEN_PROB}}=0.0
|-
|-
|                          colspan="4" style="text-align: center;"| or
|                          colspan="4" style="text-align: center;"| or
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|                            {{TAG|ISIF}}=2  ||{{TAG|ISIF}}=2    ||{{TAG|ISIF}}=2    || {{TAG|ISIF}}=2
|                            {{TAG|ISIF}}=2  ||{{TAG|ISIF}}=2    ||{{TAG|ISIF}}=2    || {{TAG|ISIF}}=2
|-
|-
| rowspan="2" style="text-align: center;"|NPT          || rowspan="2" |not available  || rowspan="2"|not available    || {{TAG|MDALGO}}=3 || rowspan="2" |not available  
| rowspan="2" style="text-align: center;"|[[NpT ensemble|NpT]]          || rowspan="2" |not available  || rowspan="2"|not available    || {{TAG|MDALGO}}=3 || rowspan="2" |not available  
|-
|-
|                                        {{TAG|ISIF}}=3     
|                                        {{TAG|ISIF}}=3     
|}
|}

Revision as of 13:33, 13 June 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