Template:MDCOMBINATIONS: Difference between revisions
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:{| cellpadding="5" cellspacing="0" border="1" | :{| cellpadding="5" cellspacing="0" border="1" | ||
| ||colspan=" | | ||colspan="6" style="text-align: center;"| [[:Category:Thermostats|Thermostat]] | ||
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| [[:Category:Ensembles|Ensemble]] || [[Andersen thermostat|Andersen]] || [[Nose-Hoover thermostat|Nose-Hoover]] || [[Langevin thermostat|Langevin]] || [[MDALGO#MDALGO=13: Multiple Anderson thermostats|Multiple Andersen]] | | style="text-align: center;"|[[:Category:Ensembles|Ensemble]] || style="text-align: center;"|[[Andersen thermostat|Andersen]] || style="text-align: center;"|[[Nose-Hoover thermostat|Nose-Hoover]] || style="text-align: center;"|[[Langevin thermostat|Langevin]] || style="text-align: center;"|[[Nose-Hoover-chain thermostat|NHC]] || style="text-align: center;"|[[CSVR thermostat|CSVR]] || style="text-align: center;"|[[MDALGO#MDALGO=13: Multiple Anderson thermostats|Multiple Andersen]] | ||
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| style="text-align: center;"|[[NVE ensemble|Microcanonical (NVE)]] || colspan="6" style="text-align: center;"| {{TAG|MDALGO}}=1, {{TAG|ANDERSEN_PROB}}=0.0 | |||
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| rowspan="2" style="text-align: center;"|[[NVT ensemble|NVT]] ||{{TAG|MDALGO}}=1 ||{{TAG|MDALGO}}=2 || {{TAG|MDALGO}}=3 || {{TAG|MDALGO}}=13 | |||
| rowspan="2" style="text-align: center;"|[[NVT ensemble|Canonical (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}}=4 || style="text-align: center;"| {{TAG|MDALGO}}=5 || style="text-align: center;"|{{TAG|MDALGO}}=13 | |||
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| {{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 ||{{TAG|ISIF}}=2 || {{TAG|ISIF}}=2 | | style="text-align: center;"|{{TAG|ISIF}}=2 ||style="text-align: center;"|{{TAG|ISIF}}=2 ||style="text-align: center;"|{{TAG|ISIF}}=2 || style="text-align: center;"|{{TAG|ISIF}}=2 ||style="text-align: center;"|{{TAG|ISIF}}=2 || style="text-align: center;"|{{TAG|ISIF}}=2 | ||
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| rowspan="2" style="text-align: center;"|[[NpT ensemble|NpT]] || rowspan="2" |not available || rowspan="2"|not available || {{TAG|MDALGO}}=3 || rowspan="2" |not available | |||
| rowspan="2" style="text-align: center;"|[[NpT ensemble|Isobaric-isothermal (NpT)]] || 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 || rowspan="2" style="text-align: center;"|not available || rowspan="2" style="text-align: center;"|not available | |||
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| | | style="text-align: center;"| {{TAG|ISIF}}=3 | ||
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| style="text-align: center;"|[[NpH ensemble|Isoenthalpic-isobaric (NpH)]] || colspan="6" style="text-align: center;"| {{TAG|MDALGO}}=3, {{TAG|ISIF}}=3, {{TAG|LANGEVIN_GAMMA}}={{TAG|LANGEVIN_GAMMA_L}}=0.0 | |||
|} | |} | ||
Latest revision as of 17:49, 16 October 2024
Thermostat Ensemble Andersen Nose-Hoover Langevin NHC CSVR Multiple Andersen Microcanonical (NVE) MDALGO=1, ANDERSEN_PROB=0.0 Canonical (NVT) MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=4 MDALGO=5 MDALGO=13 ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2 Isobaric-isothermal (NpT) not available not available MDALGO=3 not available not available not available ISIF=3 Isoenthalpic-isobaric (NpH) MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0