Template:MDCOMBINATIONS: Difference between revisions
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| style="text-align: center;"| {{TAG|ISIF}}=3 | | style="text-align: center;"| {{TAG|ISIF}}=3 | ||
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| style="text-align: center;"|[[NpH ensemble|Isoenthalpic-isobaric (NpH)]] || colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=3, {{TAG|ISIF}}=3, {{TAG|LANGEVIN_GAMMA_L}}=0.0 | | style="text-align: center;"|[[NpH ensemble|Isoenthalpic-isobaric (NpH)]] || colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=3, {{TAG|ISIF}}=3, {{TAG|LANGEVIN_GAMMA}}={{TAG|LANGEVIN_GAMMA_L}}=0.0 | ||
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Revision as of 16:32, 20 November 2023
Thermostat Ensemble Andersen Nose-Hoover Langevin Multiple Andersen Microcanonical (NVE) MDALGO=1, ANDERSEN_PROB=0.0 Canonical (NVT) MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=13 ISIF=2 ISIF=2 ISIF=2 ISIF=2 Isobaric-isothermal (NpT) not available not available MDALGO=3 not available ISIF=3 Isoenthalpic-isobaric (NpH) MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0