Template:MDCOMBINATIONS: Difference between revisions

Latest 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

@@ Line 2: / Line 2: @@
 |                           ||colspan="4" style="text-align: center;"| [[:Category:Thermostats|Thermostat]]
 |-
-|  [[: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;"|[[MDALGO#MDALGO=13: Multiple Anderson thermostats|Multiple Andersen]]
 |-
-| rowspan="3" style="text-align: center;"|[[NVE ensemble|NVE]]          ||colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=1,  {{TAG|ANDERSEN_PROB}}=0.0
+| style="text-align: center;"|[[NVE ensemble|Microcanonical (NVE)]]          || colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=1,  {{TAG|ANDERSEN_PROB}}=0.0
 |-
-|                           colspan="4" style="text-align: center;"| or
+| 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}}=13
 |-
-|                           colspan="4" style="text-align: center;"| {{TAG|MDALGO}}=0, {{TAG|SMASS}}=-3
+|                             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
 |-
-| 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;"|[[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
 |-
-|                             {{TAG|ISIF}}=2   ||{{TAG|ISIF}}=2    ||{{TAG|ISIF}}=2    || {{TAG|ISIF}}=2
+|                                       style="text-align: center;"| {{TAG|ISIF}}=3
 |-
-| rowspan="2" style="text-align: center;"|[[NpT ensemble|NpT]]          || rowspan="2" |not available   || rowspan="2"|not available    || {{TAG|MDALGO}}=3 || rowspan="2" |not available
+| 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
-|-
-|                                        {{TAG|ISIF}}=3
 |}