User contributions for Tbucko

10:5110:51, 19 January 2024 diff hist +566‎ N LTSSURF ‎ Created page with "{{TAGDEF|LTSSURF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: if {{TAGDEF|LTSSURF}} set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref..."
10:4810:48, 19 January 2024 diff hist +8‎ Tkatchenko-Scheffler method ‎No edit summary current
10:4710:47, 19 January 2024 diff hist +106‎ Tkatchenko-Scheffler method ‎No edit summary
10:4610:46, 19 January 2024 diff hist 0‎ IVDW ‎No edit summary
10:4510:45, 19 January 2024 diff hist +1‎ IVDW ‎No edit summary

22:5822:58, 1 December 2023 diff hist −2‎ TI LAMBDA ‎No edit summary current Tag: Visual edit: Switched
16:0816:08, 1 December 2023 diff hist +484‎ Construction:Müller-Plathe method ‎No edit summary
16:0416:04, 1 December 2023 diff hist +89‎ Construction:Müller-Plathe method ‎No edit summary
16:0016:00, 1 December 2023 diff hist −1‎ Construction:Müller-Plathe method ‎No edit summary
15:5915:59, 1 December 2023 diff hist +338‎ Construction:Müller-Plathe method ‎No edit summary
10:3410:34, 1 December 2023 diff hist −84‎ Construction:Müller-Plathe method ‎No edit summary
09:2509:25, 1 December 2023 diff hist +190‎ Construction:Müller-Plathe method ‎No edit summary
09:2109:21, 1 December 2023 diff hist +60‎ Construction:Müller-Plathe method ‎No edit summary

16:1316:13, 30 November 2023 diff hist +9‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example current
16:1216:12, 30 November 2023 diff hist +16‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
16:1116:11, 30 November 2023 diff hist +80‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
16:0816:08, 30 November 2023 diff hist +100‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
16:0716:07, 30 November 2023 diff hist +187‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
16:0416:04, 30 November 2023 diff hist +24‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
16:0316:03, 30 November 2023 diff hist +61‎ N File:IrcExample1.png ‎ an IRC profile generated in a practical example current
16:0216:02, 30 November 2023 diff hist +2‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
15:5515:55, 30 November 2023 diff hist +263‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
15:5215:52, 30 November 2023 diff hist +1‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
15:5215:52, 30 November 2023 diff hist +1‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
15:5215:52, 30 November 2023 diff hist +257‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
15:5015:50, 30 November 2023 diff hist +179‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
15:4615:46, 30 November 2023 diff hist +5‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Manual revert
15:4615:46, 30 November 2023 diff hist −5‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
15:4315:43, 30 November 2023 diff hist +12‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
15:4115:41, 30 November 2023 diff hist +163‎ m File:GenerateMLFF.zip ‎No edit summary current Tag: Visual edit
15:3915:39, 30 November 2023 diff hist 0‎ N File:GenerateMLFF.zip ‎No edit summary
15:2915:29, 30 November 2023 diff hist +121‎ m Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
11:4011:40, 30 November 2023 diff hist +51‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
11:3911:39, 30 November 2023 diff hist −7‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
11:2611:26, 30 November 2023 diff hist +34‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
11:2011:20, 30 November 2023 diff hist +2‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
11:2011:20, 30 November 2023 diff hist −78‎ m Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
11:1911:19, 30 November 2023 diff hist +1,129‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
11:0811:08, 30 November 2023 diff hist +329‎ m Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
10:5110:51, 30 November 2023 diff hist +206‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
10:4910:49, 30 November 2023 diff hist −60‎ m Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
10:4510:45, 30 November 2023 diff hist +128‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
10:4310:43, 30 November 2023 diff hist +1,053‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:4010:40, 30 November 2023 diff hist +296‎ m Intrinsic-reaction-coordinate calculations ‎ →‎Practical example Tag: Visual edit
10:3410:34, 30 November 2023 diff hist +73‎ Intrinsic-reaction-coordinate calculations ‎ →‎Practical example
10:3310:33, 30 November 2023 diff hist +80‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:2710:27, 30 November 2023 diff hist −1‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:2110:21, 30 November 2023 diff hist +78‎ Intrinsic-reaction-coordinate calculations ‎No edit summary

07:5207:52, 7 November 2023 diff hist −10‎ Construction:Müller-Plathe method ‎No edit summary

13:0613:06, 6 November 2023 diff hist +1‎ NHC NS ‎No edit summary current
13:0613:06, 6 November 2023 diff hist +1‎ NHC NS ‎No edit summary
10:3710:37, 6 November 2023 diff hist −3‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3710:37, 6 November 2023 diff hist −50‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3610:36, 6 November 2023 diff hist +103‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3510:35, 6 November 2023 diff hist −20‎ IRC VNORM0 ‎No edit summary
10:3410:34, 6 November 2023 diff hist +161‎ IRC MAXSTEP ‎No edit summary
10:3410:34, 6 November 2023 diff hist +161‎ IRC MINSTEP ‎No edit summary
10:3410:34, 6 November 2023 diff hist +162‎ IRC DELTA0 ‎No edit summary
10:3310:33, 6 November 2023 diff hist +164‎ IRC STOP ‎No edit summary
10:3310:33, 6 November 2023 diff hist +158‎ IRC DIRECTION ‎No edit summary
10:3310:33, 6 November 2023 diff hist +182‎ IRC VNORM0 ‎No edit summary
10:3110:31, 6 November 2023 diff hist +290‎ N IRC VNORM0 ‎ Created page with "{{DISPLAYTITLE:IRC_VNORM0}} {{TAGDEF|IRC_VNORM0|real | 0.002}} Description: in the damped velocity Verlet algorithm for the {{TAG|IRC calculations}}, the damping is realized..."
10:2610:26, 6 November 2023 diff hist 0‎ IRC MAXSTEP ‎No edit summary
10:2610:26, 6 November 2023 diff hist +145‎ IRC MINSTEP ‎No edit summary
10:2510:25, 6 November 2023 diff hist +137‎ IRC MAXSTEP ‎No edit summary
10:2010:20, 6 November 2023 diff hist +186‎ N IRC MAXSTEP ‎ Created page with "{{DISPLAYTITLE:IRC_MAXSTEP}} {{TAGDEF|IRC_MAXSTEP|real | 3.000}} Description: {{TAG|IRC_MAXSTEP}} defines the smallest allowed size of step (in fs) used in the {{TAG|IRC calc..."
10:1910:19, 6 November 2023 diff hist +179‎ N IRC MINSTEP ‎ Created page with "{{DISPLAYTITLE:IRC_MINSTEP}} {{TAGDEF|IRC_MINSTEP|real | 0.0250}} Description: {{TAG|IRC_MINSTEP}} defines the smallest allowed size of step used in the {{TAG|IRC calculation..."
10:1710:17, 6 November 2023 diff hist +2‎ IRC DELTA0 ‎No edit summary
10:1610:16, 6 November 2023 diff hist +328‎ N IRC DELTA0 ‎ Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG..."
10:1310:13, 6 November 2023 diff hist +393‎ N IRC STOP ‎ Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy..." Tag: Visual edit: Switched
10:1010:10, 6 November 2023 diff hist +15‎ IRC DIRECTION ‎No edit summary Tag: Visual edit
10:0910:09, 6 November 2023 diff hist +118‎ IRC DIRECTION ‎No edit summary
10:0510:05, 6 November 2023 diff hist −62‎ IRC DIRECTION ‎No edit summary
10:0210:02, 6 November 2023 diff hist −6‎ IRC DIRECTION ‎No edit summary
10:0210:02, 6 November 2023 diff hist +378‎ N IRC DIRECTION ‎ Created page with "{{DISPLAYTITLE:IRC_DIRECTION}} {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Cat..." Tag: Visual edit: Switched

11:4511:45, 2 November 2023 diff hist +164‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
11:4311:43, 2 November 2023 diff hist +152‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
11:4011:40, 2 November 2023 diff hist +14‎ HESSEMAT ‎No edit summary current
11:3811:38, 2 November 2023 diff hist 0‎ HESSEMAT ‎No edit summary
11:3711:37, 2 November 2023 diff hist +392‎ HESSEMAT ‎No edit summary
11:0811:08, 2 November 2023 diff hist +551‎ HESSEMAT ‎No edit summary
11:0111:01, 2 November 2023 diff hist +199‎ N HESSEMAT ‎ Created page with "{{FILE|HESSEMAT}}) defines the Hesse matrix in Cartesian coordinates for the use in :Category:Thermodynamic integration with harmonic reference|Thermodynamic integration wi..." Tag: Visual edit: Switched
09:0009:00, 2 November 2023 diff hist −323‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:5208:52, 2 November 2023 diff hist +313‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
08:4808:48, 2 November 2023 diff hist 0‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:4708:47, 2 November 2023 diff hist +10‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:4608:46, 2 November 2023 diff hist +147‎ TI LAMBDA ‎No edit summary
08:4508:45, 2 November 2023 diff hist +361‎ N TI LAMBDA ‎ Created page with "{{DISPLAYTITLE:TI_LAMBDA}} {{TAGDEF|TI_LAMBDA|real | 0.0}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Category:Thermodynam..."
08:3608:36, 2 November 2023 diff hist +1‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:3608:36, 2 November 2023 diff hist +1‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:3608:36, 2 November 2023 diff hist +94‎ Thermodynamic integration with harmonic reference ‎No edit summary
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08:1808:18, 2 November 2023 diff hist +207‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1508:15, 2 November 2023 diff hist +267‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1208:12, 2 November 2023 diff hist +604‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:0008:00, 2 November 2023 diff hist +2‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5907:59, 2 November 2023 diff hist −30‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5807:58, 2 November 2023 diff hist −2‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5707:57, 2 November 2023 diff hist +340‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5407:54, 2 November 2023 diff hist +422‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5007:50, 2 November 2023 diff hist +12‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5007:50, 2 November 2023 diff hist −34‎ Thermodynamic integration with harmonic reference ‎No edit summary
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07:3607:36, 2 November 2023 diff hist +1‎ Thermodynamic integration with harmonic reference ‎No edit summary
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07:3407:34, 2 November 2023 diff hist +67‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:3307:33, 2 November 2023 diff hist +198‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit

15:1215:12, 1 November 2023 diff hist +53‎ Construction:Müller-Plathe method ‎No edit summary Tag: Visual edit
15:0915:09, 1 November 2023 diff hist +43‎ Construction:Müller-Plathe method ‎No edit summary Tag: Visual edit
08:4008:40, 1 November 2023 diff hist +656‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1108:11, 1 November 2023 diff hist +159‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1008:10, 1 November 2023 diff hist +12‎ Thermodynamic integration with harmonic reference ‎No edit summary
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08:0008:00, 1 November 2023 diff hist +79‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5907:59, 1 November 2023 diff hist −78‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5707:57, 1 November 2023 diff hist +148‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5607:56, 1 November 2023 diff hist +49‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5507:55, 1 November 2023 diff hist +200‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5207:52, 1 November 2023 diff hist +12‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5107:51, 1 November 2023 diff hist +579‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:4607:46, 1 November 2023 diff hist +198‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:3507:35, 1 November 2023 diff hist +275‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:3207:32, 1 November 2023 diff hist +1‎ Construction:Müller-Plathe method ‎No edit summary
07:3107:31, 1 November 2023 diff hist −1‎ Construction:Müller-Plathe method ‎No edit summary
07:3107:31, 1 November 2023 diff hist −1‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:3107:31, 1 November 2023 diff hist +293‎ N Thermodynamic integration with harmonic reference ‎ Created page with "The Helmholtz free energy (<math>A</math>) of a fully interacting system (1) can be expressed in terms of that of harmonic system (0) as follows :<math> A_{1} = A_{0} + \Delt..."

16:2816:28, 31 October 2023 diff hist +2‎ Construction:Müller-Plathe method ‎No edit summary
16:1916:19, 31 October 2023 diff hist +87‎ Construction:Müller-Plathe method ‎No edit summary
16:1816:18, 31 October 2023 diff hist +506‎ Construction:Müller-Plathe method ‎No edit summary
16:0516:05, 31 October 2023 diff hist +184‎ Construction:Müller-Plathe method ‎No edit summary
16:0216:02, 31 October 2023 diff hist +113‎ Construction:Müller-Plathe method ‎No edit summary
15:5515:55, 31 October 2023 diff hist −1‎ Construction:Müller-Plathe method ‎No edit summary
15:5415:54, 31 October 2023 diff hist +65‎ Construction:Müller-Plathe method ‎No edit summary
15:3815:38, 31 October 2023 diff hist +470‎ N Construction:FMP ACTIVE ‎ Created page with "{{DISPLAYTITLE:FML_ACTIVE}} {{TAGDEF|FML_ACTIVE|logical (aray)}} Description: {{TAG|FML_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic types a..."
15:3215:32, 31 October 2023 diff hist +306‎ N Construction:FMP PERIOD ‎ Created page with "{{DISPLAYTITLE:FML_PERIOD}} {{TAGDEF|FML_PERIOD|integer | 10}} Description: {{TAG|FML_PERIOD}} defines the number of time steps between two swapping events == Related tags..."
15:2915:29, 31 October 2023 diff hist +72‎ Construction:FMP SNUMBER ‎No edit summary
15:2715:27, 31 October 2023 diff hist +62‎ Construction:FMP DIRECTION ‎No edit summary
15:2615:26, 31 October 2023 diff hist +72‎ Construction:FMP SWAPNUM ‎No edit summary
15:2515:25, 31 October 2023 diff hist +123‎ Construction:FMP DIRECTION ‎No edit summary
15:2415:24, 31 October 2023 diff hist −238‎ Construction:FMP SWAPNUM ‎No edit summary
15:2315:23, 31 October 2023 diff hist +630‎ N Construction:FMP SWAPNUM ‎ Created page with "{{DISPLAYTITLE:FML_SWAPNUM}} {{TAGDEF|FML_SWAPNUM|integer | 1}} Description: {{TAG|FML_SWAPNUM}} defines the number pairs of particles exchanged in a single swapping event of..."
15:1615:16, 31 October 2023 diff hist +75‎ Construction:FMP SNUMBER ‎No edit summary
15:1115:11, 31 October 2023 diff hist +18‎ Construction:FMP SNUMBER ‎No edit summary
15:1015:10, 31 October 2023 diff hist +293‎ N Construction:FMP SNUMBER ‎ Created page with "{{DISPLAYTITLE:FML_SNUMBER}} {{TAGDEF|FML_SNUMBER|integer {{!}} | 10}} Description: {{TAG|FML_SNUMBER}} defines the index of the lattice vector <math>a_i</math> along which t..."
15:0715:07, 31 October 2023 diff hist +3‎ Construction:FMP DIRECTION ‎No edit summary
15:0715:07, 31 October 2023 diff hist +180‎ Construction:FMP DIRECTION ‎No edit summary
15:0515:05, 31 October 2023 diff hist −1‎ Construction:FMP DIRECTION ‎No edit summary
15:0515:05, 31 October 2023 diff hist +119‎ N Construction:FMP DIRECTION ‎ Created page with "{{DISPLAYTITLE:FML_DIRECTION}} {{TAGDEF|VDW_RADIUS|1 {{!}} 2{{!}} 3{{!}}}} Description: {{TAG|FML_RADIUS}} defines the"
09:1609:16, 31 October 2023 diff hist +349‎ Construction:Müller-Plathe method ‎No edit summary
09:1109:11, 31 October 2023 diff hist +6‎ Construction:Müller-Plathe method ‎No edit summary
09:1009:10, 31 October 2023 diff hist +450‎ Construction:Müller-Plathe method ‎No edit summary
08:5008:50, 31 October 2023 diff hist +5‎ Construction:Müller-Plathe method ‎No edit summary
08:4808:48, 31 October 2023 diff hist +427‎ Construction:Müller-Plathe method ‎No edit summary
08:3308:33, 31 October 2023 diff hist +253‎ Construction:Müller-Plathe method ‎No edit summary
08:2808:28, 31 October 2023 diff hist +549‎ Construction:Müller-Plathe method ‎No edit summary
08:1008:10, 31 October 2023 diff hist −10‎ Construction:Müller-Plathe method ‎No edit summary
08:1008:10, 31 October 2023 diff hist +40‎ Construction:Müller-Plathe method ‎No edit summary
08:0808:08, 31 October 2023 diff hist +38‎ Construction:Müller-Plathe method ‎No edit summary
08:0808:08, 31 October 2023 diff hist +67‎ Construction:Müller-Plathe method ‎No edit summary
08:0608:06, 31 October 2023 diff hist +101‎ Construction:Müller-Plathe method ‎No edit summary
08:0308:03, 31 October 2023 diff hist +166‎ Category:Molecular dynamics ‎No edit summary current

14:3614:36, 30 October 2023 diff hist +20‎ Construction:Müller-Plathe method ‎No edit summary
14:3614:36, 30 October 2023 diff hist +96‎ Construction:Müller-Plathe method ‎No edit summary
14:3414:34, 30 October 2023 diff hist +10‎ Construction:Müller-Plathe method ‎No edit summary
14:3414:34, 30 October 2023 diff hist +12‎ Construction:Müller-Plathe method ‎No edit summary
14:3114:31, 30 October 2023 diff hist +80‎ N Construction:Müller-Plathe method ‎ Created page with "The thermal conductivity $\lambda$ is defined by equation $J = \lambda \nabla T$"

08:5908:59, 29 October 2023 diff hist +1‎ Category:Molecular dynamics ‎No edit summary
08:3508:35, 29 October 2023 diff hist −1‎ Category:Molecular dynamics ‎No edit summary
08:3408:34, 29 October 2023 diff hist +6‎ Category:Molecular dynamics ‎No edit summary
08:3308:33, 29 October 2023 diff hist −3‎ Category:Molecular dynamics ‎No edit summary
08:3208:32, 29 October 2023 diff hist +49‎ Category:Molecular dynamics ‎No edit summary

09:0609:06, 10 September 2023 diff hist −4‎ CSVR PERIOD ‎No edit summary
09:0509:05, 10 September 2023 diff hist +88‎ CSVR PERIOD ‎No edit summary
08:5408:54, 10 September 2023 diff hist +156‎ MDALGO ‎No edit summary
08:5208:52, 10 September 2023 diff hist +312‎ MDALGO ‎No edit summary
08:4908:49, 10 September 2023 diff hist +117‎ CSVR PERIOD ‎No edit summary
08:2808:28, 10 September 2023 diff hist +77‎ NHC PERIOD ‎No edit summary current
08:2608:26, 10 September 2023 diff hist +584‎ N CSVR PERIOD ‎ Created page with "{{DISPLAYTITLE:CSVR_PERIOD}} {{TAGDEF|CSVR_NCHAINS|[real]|40}} Description: Time scale of the CSVR thermostat in terms of the number of MD steps. ----..." Tag: Visual edit: Switched
08:0008:00, 10 September 2023 diff hist +17‎ CSVR thermostat ‎No edit summary Tag: Visual edit
07:5707:57, 10 September 2023 diff hist +145‎ CSVR thermostat ‎No edit summary
07:5407:54, 10 September 2023 diff hist +28‎ CSVR thermostat ‎No edit summary Tag: Visual edit
07:5407:54, 10 September 2023 diff hist −214‎ CSVR thermostat ‎No edit summary
07:5307:53, 10 September 2023 diff hist +241‎ CSVR thermostat ‎No edit summary
07:5207:52, 10 September 2023 diff hist +1‎ CSVR thermostat ‎No edit summary
07:5107:51, 10 September 2023 diff hist +260‎ CSVR thermostat ‎No edit summary
07:4207:42, 10 September 2023 diff hist +114‎ CSVR thermostat ‎No edit summary Tag: Visual edit
07:3607:36, 10 September 2023 diff hist −3‎ CSVR thermostat ‎No edit summary
07:3507:35, 10 September 2023 diff hist +8‎ CSVR thermostat ‎No edit summary
07:3407:34, 10 September 2023 diff hist +35‎ CSVR thermostat ‎No edit summary
07:3407:34, 10 September 2023 diff hist +15‎ CSVR thermostat ‎No edit summary Tag: Visual edit: Switched
07:3207:32, 10 September 2023 diff hist +214‎ CSVR thermostat ‎No edit summary Tag: Visual edit
07:3007:30, 10 September 2023 diff hist −132‎ CSVR thermostat ‎No edit summary
07:2907:29, 10 September 2023 diff hist +239‎ CSVR thermostat ‎No edit summary
07:2307:23, 10 September 2023 diff hist +30‎ CSVR thermostat ‎No edit summary
07:2007:20, 10 September 2023 diff hist +310‎ CSVR thermostat ‎No edit summary
07:1507:15, 10 September 2023 diff hist +2‎ CSVR thermostat ‎No edit summary
07:1407:14, 10 September 2023 diff hist −72‎ CSVR thermostat ‎No edit summary

15:4915:49, 9 September 2023 diff hist +174‎ CSVR thermostat ‎No edit summary
15:4215:42, 9 September 2023 diff hist +184‎ CSVR thermostat ‎No edit summary
15:3915:39, 9 September 2023 diff hist +301‎ CSVR thermostat ‎No edit summary
08:3008:30, 9 September 2023 diff hist +1‎ CSVR thermostat ‎No edit summary
08:2908:29, 9 September 2023 diff hist +42‎ CSVR thermostat ‎No edit summary
08:2708:27, 9 September 2023 diff hist +203‎ CSVR thermostat ‎No edit summary
08:1808:18, 9 September 2023 diff hist +136‎ CSVR thermostat ‎No edit summary
07:5507:55, 9 September 2023 diff hist +711‎ N CSVR thermostat ‎ Created page with "One popular strategy to control temperature in NVT MD is to rescale atomic velocities at a certain predefined frequency by some factor in such a way that the total kinetic ene..."
07:2107:21, 9 September 2023 diff hist +473‎ MDALGO ‎No edit summary
07:1807:18, 9 September 2023 diff hist +9‎ MDALGO ‎No edit summary

13:5413:54, 17 May 2023 diff hist +1‎ NHC NS ‎No edit summary Tag: Visual edit
13:5413:54, 17 May 2023 diff hist +281‎ NHC NS ‎No edit summary Tag: Visual edit
13:3413:34, 17 May 2023 diff hist +4‎ NHC NS ‎No edit summary
13:3313:33, 17 May 2023 diff hist +8‎ NHC NS ‎No edit summary
13:3213:32, 17 May 2023 diff hist +1‎ NHC NS ‎No edit summary
13:3213:32, 17 May 2023 diff hist +1‎ NHC NS ‎No edit summary
13:3213:32, 17 May 2023 diff hist +755‎ N NHC NS ‎ Created page with "{DISPLAYTITLE:NHC_NS}} {{TAGDEF|NHC_NS|[integer]|1|3|7}} Description: The number of subdivisions of each RESPA step used in the integration step used in propagation of thermo..."
13:3213:32, 17 May 2023 diff hist +16‎ NHC NRESPA ‎No edit summary current
13:2513:25, 17 May 2023 diff hist +833‎ N NHC NRESPA ‎ Created page with "{{DISPLAYTITLE:NHC_NRESPA}} {{TAGDEF|NHC_NRESPA|[integer]|1}} Description: The number of subdivisions of the integration step used in propagation of thermostat variables in [..." Tag: Visual edit: Switched
13:0513:05, 17 May 2023 diff hist +134‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:5412:54, 17 May 2023 diff hist +3‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:5312:53, 17 May 2023 diff hist −2‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:5212:52, 17 May 2023 diff hist +78‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:4912:49, 17 May 2023 diff hist +105‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:4512:45, 17 May 2023 diff hist +226‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
12:3812:38, 17 May 2023 diff hist +259‎ Nose-Hoover-chain thermostat ‎No edit summary
12:2412:24, 17 May 2023 diff hist +150‎ MDALGO ‎No edit summary

08:0208:02, 22 April 2023 diff hist +117‎ NHC PERIOD ‎No edit summary
07:4507:45, 22 April 2023 diff hist +377‎ N NHC PERIOD ‎ Created page with "{{DISPLAYTITLE:NHC_PERIOD}} {{TAGDEF|NHC_NCHAINS|[real]|40}} The only parameter of the Nose-Hoover chains thermostat {{TAG|NHC_thermostat}} is the time scale (<math>\tau</ma..."
07:4407:44, 22 April 2023 diff hist −35‎ Nose-Hoover-chain thermostat ‎No edit summary
07:3707:37, 22 April 2023 diff hist +8‎ Nose-Hoover-chain thermostat ‎No edit summary
07:3707:37, 22 April 2023 diff hist 0‎ NHC NCHAINS ‎No edit summary
07:3607:36, 22 April 2023 diff hist +3‎ NHC NCHAINS ‎No edit summary
07:3507:35, 22 April 2023 diff hist +467‎ N NHC NCHAINS ‎ Created page with "{{DISPLAYTITLE:NHC_NCHAINS}} {{TAGDEF|NHC_NCHAINS|[integer]|0}} The flag controls the length of chain in {{TAG|NHC_NCHAINS}} thermostat. Typically, this flag is set to a valu..."
07:2907:29, 22 April 2023 diff hist 0‎ Nose-Hoover-chain thermostat ‎No edit summary
07:2907:29, 22 April 2023 diff hist +54‎ Nose-Hoover-chain thermostat ‎No edit summary
07:2607:26, 22 April 2023 diff hist +50‎ Nose-Hoover-chain thermostat ‎No edit summary
07:2207:22, 22 April 2023 diff hist 0‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
07:2007:20, 22 April 2023 diff hist +190‎ Nose-Hoover-chain thermostat ‎No edit summary Tag: Visual edit
07:1207:12, 22 April 2023 diff hist −6‎ Category:Thermostats ‎No edit summary
07:1107:11, 22 April 2023 diff hist +6‎ Category:Thermostats ‎No edit summary

17:4317:43, 17 April 2023 diff hist +397‎ Nose-Hoover-chain thermostat ‎No edit summary
17:3717:37, 17 April 2023 diff hist +4‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2314:23, 17 April 2023 diff hist +10‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2114:21, 17 April 2023 diff hist +4‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2114:21, 17 April 2023 diff hist −10‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2114:21, 17 April 2023 diff hist −2‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2014:20, 17 April 2023 diff hist +12‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2014:20, 17 April 2023 diff hist +9‎ Nose-Hoover-chain thermostat ‎No edit summary
14:2014:20, 17 April 2023 diff hist 0‎ Nose-Hoover-chain thermostat ‎No edit summary
14:1914:19, 17 April 2023 diff hist +298‎ Nose-Hoover-chain thermostat ‎No edit summary
14:0914:09, 17 April 2023 diff hist +322‎ Nose-Hoover-chain thermostat ‎No edit summary
14:0014:00, 17 April 2023 diff hist +126‎ Nose-Hoover-chain thermostat ‎No edit summary
13:5813:58, 17 April 2023 diff hist +57‎ Nose-Hoover-chain thermostat ‎No edit summary
13:5113:51, 17 April 2023 diff hist +2‎ Nose-Hoover-chain thermostat ‎No edit summary
13:5113:51, 17 April 2023 diff hist +309‎ Nose-Hoover-chain thermostat ‎No edit summary
13:4613:46, 17 April 2023 diff hist −2‎ Nose-Hoover-chain thermostat ‎No edit summary
13:4513:45, 17 April 2023 diff hist +96‎ Nose-Hoover-chain thermostat ‎No edit summary
12:4612:46, 17 April 2023 diff hist +212‎ Nose-Hoover-chain thermostat ‎No edit summary
11:5211:52, 17 April 2023 diff hist +257‎ N Nose-Hoover-chain thermostat ‎ Created page with "The standard Nose Hoover suffers from well known issues, such as the ergodicity violation in the case of simple harmonic oscillator. As proposed by Martyna and Klein, these pr..."
09:1909:19, 17 April 2023 diff hist +218‎ MDALGO ‎No edit summary
09:1409:14, 17 April 2023 diff hist +165‎ MDALGO ‎No edit summary
09:1409:14, 17 April 2023 diff hist −163‎ MDALGO ‎No edit summary
09:1309:13, 17 April 2023 diff hist +165‎ MDALGO ‎No edit summary
09:1009:10, 17 April 2023 diff hist −2‎ MDALGO ‎No edit summary
09:1009:10, 17 April 2023 diff hist +11‎ MDALGO ‎No edit summary

15:1615:16, 14 April 2023 diff hist +40‎ Category:Thermostats ‎No edit summary Tag: Visual edit: Switched
15:1515:15, 14 April 2023 diff hist −31‎ Category:Thermostats ‎No edit summary Tag: Visual edit
15:1515:15, 14 April 2023 diff hist +31‎ Category:Thermostats ‎No edit summary Tag: Visual edit
14:4314:43, 14 April 2023 diff hist −5‎ FBIAS R0 ‎No edit summary
14:4314:43, 14 April 2023 diff hist −5‎ FBIAS A ‎No edit summary
14:4214:42, 14 April 2023 diff hist +895‎ N FBIAS D ‎ Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the c..."
14:3814:38, 14 April 2023 diff hist +863‎ N FBIAS A ‎ Created page with "{{DISPLAYTITLE:FBIAS_A}} {{TAGDEF|FBIAS_A|[real (array)]}} Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-..."
14:3514:35, 14 April 2023 diff hist −7‎ FBIAS R0 ‎No edit summary
14:3514:35, 14 April 2023 diff hist +1,119‎ N FBIAS R0 ‎ Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm..."

08:4408:44, 11 April 2023 diff hist +4‎ Biased molecular dynamics ‎No edit summary
08:4308:43, 11 April 2023 diff hist +2‎ SPRING R0 ‎No edit summary
08:4308:43, 11 April 2023 diff hist +2‎ SPRING K ‎No edit summary
08:4208:42, 11 April 2023 diff hist +4‎ SPRING V0 ‎No edit summary
08:4208:42, 11 April 2023 diff hist −305‎ SPRING V0 ‎No edit summary
08:3808:38, 11 April 2023 diff hist +561‎ SPRING V0 ‎No edit summary
08:3408:34, 11 April 2023 diff hist +1‎ SPRING R0 ‎No edit summary
08:3408:34, 11 April 2023 diff hist +51‎ SPRING V0 ‎No edit summary
08:3108:31, 11 April 2023 diff hist +1‎ SPRING R0 ‎No edit summary
08:3108:31, 11 April 2023 diff hist +1,098‎ N SPRING V0 ‎ Created page with "{{DISPLAYTITLE:SPRING_V0}} {{TAGDEF|SPRING_V0|[real (array)]}} Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu..."
08:3108:31, 11 April 2023 diff hist 0‎ SPRING R0 ‎No edit summary
08:3008:30, 11 April 2023 diff hist +1‎ SPRING R0 ‎No edit summary
08:3008:30, 11 April 2023 diff hist +1‎ SPRING K ‎No edit summary
08:3008:30, 11 April 2023 diff hist +2‎ Biased molecular dynamics ‎No edit summary
08:2508:25, 11 April 2023 diff hist −10‎ SPRING K ‎No edit summary
08:2508:25, 11 April 2023 diff hist +10‎ SPRING K ‎No edit summary
08:2408:24, 11 April 2023 diff hist +39‎ Biased molecular dynamics ‎No edit summary
08:2308:23, 11 April 2023 diff hist +300‎ SPRING R0 ‎No edit summary
08:2108:21, 11 April 2023 diff hist +7‎ SPRING K ‎No edit summary
08:2008:20, 11 April 2023 diff hist +327‎ SPRING K ‎No edit summary
08:0808:08, 11 April 2023 diff hist +15‎ SPRING R0 ‎No edit summary
08:0808:08, 11 April 2023 diff hist +16‎ SPRING K ‎No edit summary
08:0508:05, 11 April 2023 diff hist +763‎ N SPRING R0 ‎ Created page with "{{DISPLAYTITLE:SPRING_R0}} {{TAGDEF|SPRING_R0|[real (array)]}} Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harm..."
08:0508:05, 11 April 2023 diff hist +2‎ SPRING K ‎No edit summary
08:0208:02, 11 April 2023 diff hist +13‎ SPRING K ‎No edit summary
08:0008:00, 11 April 2023 diff hist +103‎ SPRING K ‎No edit summary
07:5707:57, 11 April 2023 diff hist +397‎ SPRING K ‎No edit summary
07:5407:54, 11 April 2023 diff hist +10‎ Biased molecular dynamics ‎No edit summary
07:5307:53, 11 April 2023 diff hist +242‎ N SPRING K ‎ Created page with "The parameter SPRING_K defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M..."

09:1609:16, 7 April 2023 diff hist +1,662‎ Biased molecular dynamics ‎No edit summary
08:0408:04, 7 April 2023 diff hist +583‎ Biased molecular dynamics ‎No edit summary
07:5807:58, 7 April 2023 diff hist +152‎ Biased molecular dynamics ‎No edit summary

21:2521:25, 6 April 2023 diff hist +3‎ Biased molecular dynamics ‎No edit summary Tag: Visual edit
13:1113:11, 6 April 2023 diff hist +16‎ Biased molecular dynamics ‎No edit summary
13:1013:10, 6 April 2023 diff hist −7‎ Biased molecular dynamics ‎No edit summary
13:0913:09, 6 April 2023 diff hist −5‎ Biased molecular dynamics ‎No edit summary
13:0813:08, 6 April 2023 diff hist +43‎ Biased molecular dynamics ‎No edit summary
13:0513:05, 6 April 2023 diff hist +304‎ Biased molecular dynamics ‎No edit summary
12:5612:56, 6 April 2023 diff hist −3‎ Biased molecular dynamics ‎No edit summary
12:5512:55, 6 April 2023 diff hist +133‎ Biased molecular dynamics ‎No edit summary
12:4812:48, 6 April 2023 diff hist +538‎ Biased molecular dynamics ‎No edit summary
12:3512:35, 6 April 2023 diff hist +17‎ Biased molecular dynamics ‎No edit summary
12:3312:33, 6 April 2023 diff hist +246‎ Biased molecular dynamics ‎No edit summary
11:5711:57, 6 April 2023 diff hist +222‎ Biased molecular dynamics ‎No edit summary
11:4611:46, 6 April 2023 diff hist 0‎ Biased molecular dynamics ‎No edit summary Tag: Visual edit
11:4511:45, 6 April 2023 diff hist +157‎ Biased molecular dynamics ‎No edit summary Tag: Visual edit
11:4111:41, 6 April 2023 diff hist +77‎ N File:Bias potentials.png ‎No edit summary current
10:2610:26, 6 April 2023 diff hist +55‎ Biased molecular dynamics ‎No edit summary
10:2010:20, 6 April 2023 diff hist +34‎ Biased molecular dynamics ‎No edit summary
10:1810:18, 6 April 2023 diff hist +50‎ Biased molecular dynamics ‎No edit summary
10:1610:16, 6 April 2023 diff hist +257‎ Biased molecular dynamics ‎No edit summary
10:0510:05, 6 April 2023 diff hist +135‎ Biased molecular dynamics ‎No edit summary
10:0110:01, 6 April 2023 diff hist +400‎ Biased molecular dynamics ‎No edit summary
09:5109:51, 6 April 2023 diff hist +462‎ Biased molecular dynamics ‎No edit summary
09:4109:41, 6 April 2023 diff hist −1,745‎ Biased molecular dynamics ‎No edit summary
09:3909:39, 6 April 2023 diff hist +40‎ Biased molecular dynamics ‎No edit summary
09:3709:37, 6 April 2023 diff hist +909‎ Biased molecular dynamics ‎No edit summary
09:3009:30, 6 April 2023 diff hist +797‎ Biased molecular dynamics ‎No edit summary
06:1306:13, 6 April 2023 diff hist −39‎ Biased molecular dynamics ‎No edit summary
06:1306:13, 6 April 2023 diff hist +38‎ Biased molecular dynamics ‎No edit summary

12:1312:13, 5 April 2023 diff hist +2‎ Biased molecular dynamics ‎No edit summary
12:1212:12, 5 April 2023 diff hist +168‎ Biased molecular dynamics ‎No edit summary
12:1012:10, 5 April 2023 diff hist +47‎ Biased molecular dynamics ‎No edit summary
12:0912:09, 5 April 2023 diff hist +12‎ Biased molecular dynamics ‎No edit summary
12:0712:07, 5 April 2023 diff hist +157‎ Biased molecular dynamics ‎ →‎Supported types of bias potentials

07:2007:20, 1 April 2023 diff hist +42‎ Biased molecular dynamics ‎No edit summary

21:0221:02, 20 February 2023 diff hist +6‎ ML MODE ‎No edit summary Tag: Visual edit

17:3917:39, 11 February 2023 diff hist +84‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
16:1216:12, 11 February 2023 diff hist +25‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
16:1016:10, 11 February 2023 diff hist +1‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
16:1016:10, 11 February 2023 diff hist +22‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
16:0916:09, 11 February 2023 diff hist +51‎ m Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
16:0716:07, 11 February 2023 diff hist +109‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
16:0616:06, 11 February 2023 diff hist +41‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit

12:0012:00, 19 December 2022 diff hist +58‎ m ICONST ‎No edit summary Tag: Visual edit
11:4811:48, 19 December 2022 diff hist +5‎ m ICONST ‎No edit summary Tag: Visual edit
11:4611:46, 19 December 2022 diff hist +4‎ m ICONST ‎No edit summary Tag: Visual edit
11:2311:23, 19 December 2022 diff hist +48‎ ICONST ‎No edit summary
11:2111:21, 19 December 2022 diff hist +190‎ ICONST ‎No edit summary
11:1611:16, 19 December 2022 diff hist +6‎ ICONST ‎No edit summary
11:1411:14, 19 December 2022 diff hist +866‎ ICONST ‎No edit summary

11:2711:27, 7 December 2022 diff hist +332‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:2311:23, 7 December 2022 diff hist +254‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:1511:15, 7 December 2022 diff hist +2‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:1511:15, 7 December 2022 diff hist +91‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:1111:11, 7 December 2022 diff hist 0‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
11:1111:11, 7 December 2022 diff hist +158‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0711:07, 7 December 2022 diff hist +1‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
11:0611:06, 7 December 2022 diff hist +5‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
11:0611:06, 7 December 2022 diff hist +12‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0511:05, 7 December 2022 diff hist +4‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit: Switched
11:0511:05, 7 December 2022 diff hist −109‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0411:04, 7 December 2022 diff hist +13‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0411:04, 7 December 2022 diff hist −1‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0411:04, 7 December 2022 diff hist −12‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0411:04, 7 December 2022 diff hist +23‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0311:03, 7 December 2022 diff hist −33‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0211:02, 7 December 2022 diff hist +1‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0211:02, 7 December 2022 diff hist +106‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
11:0111:01, 7 December 2022 diff hist −2‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
11:0011:00, 7 December 2022 diff hist +253‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3410:34, 7 December 2022 diff hist +114‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3010:30, 7 December 2022 diff hist −362‎ Intrinsic-reaction-coordinate calculations ‎No edit summary Tag: Visual edit
10:2710:27, 7 December 2022 diff hist +130‎ Intrinsic-reaction-coordinate calculations ‎ introduced the page for the IRC calculation Tag: Visual edit
10:2210:22, 7 December 2022 diff hist +1,053‎ N Intrinsic-reaction-coordinate calculations ‎ Created page with "The potential energy profiles along intrinsic reaction coordinate (IRC) can be computed via damped velocity Verlet algorithm of Hratchian and Schlegel. Experienced users c..."
10:1210:12, 7 December 2022 diff hist +141‎ IBRION ‎No edit summary
09:5909:59, 7 December 2022 diff hist −1‎ ML ICRITERIA ‎ small typo corrected Tag: Visual edit

10:3610:36, 1 December 2022 diff hist 0‎ Best practices for machine-learned force fields ‎No edit summary Tag: Visual edit

11:1611:16, 4 November 2022 diff hist +8‎ m Many-body dispersion energy ‎No edit summary
11:1511:15, 4 November 2022 diff hist +8‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
10:5410:54, 4 November 2022 diff hist −6‎ ICONST ‎No edit summary
10:5210:52, 4 November 2022 diff hist −51‎ ICONST ‎No edit summary
10:5110:51, 4 November 2022 diff hist +1‎ ICONST ‎No edit summary
10:5010:50, 4 November 2022 diff hist +152‎ m ICONST ‎No edit summary Tag: Visual edit
10:4810:48, 4 November 2022 diff hist +55‎ m ICONST ‎No edit summary
10:4410:44, 4 November 2022 diff hist +142‎ m ICONST ‎No edit summary Tag: Visual edit
10:4010:40, 4 November 2022 diff hist +25‎ ICONST ‎No edit summary
10:3810:38, 4 November 2022 diff hist +2‎ ICONST ‎No edit summary
10:3710:37, 4 November 2022 diff hist +16‎ ICONST ‎No edit summary
10:3410:34, 4 November 2022 diff hist 0‎ ICONST ‎No edit summary
10:3110:31, 4 November 2022 diff hist −1‎ ICONST ‎No edit summary
10:3110:31, 4 November 2022 diff hist −41‎ ICONST ‎No edit summary
10:2210:22, 4 November 2022 diff hist +516‎ ICONST ‎No edit summary
10:1210:12, 4 November 2022 diff hist −5‎ ICONST ‎No edit summary
10:1010:10, 4 November 2022 diff hist +253‎ ICONST ‎No edit summary Tag: Visual edit: Switched

10:4810:48, 25 October 2022 diff hist +25‎ DFT-D2 ‎No edit summary Tag: Visual edit
10:4410:44, 25 October 2022 diff hist +25‎ Tkatchenko-Scheffler method ‎No edit summary Tag: Visual edit
10:4010:40, 25 October 2022 diff hist +11‎ Tkatchenko-Scheffler method ‎No edit summary Tag: Visual edit
10:3110:31, 25 October 2022 diff hist +403‎ Tkatchenko-Scheffler method ‎No edit summary Tag: Visual edit
10:2410:24, 25 October 2022 diff hist −360‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
10:1010:10, 25 October 2022 diff hist −71‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
10:0010:00, 25 October 2022 diff hist −91‎ Many-body dispersion energy ‎No edit summary Tag: Visual edit
09:5809:58, 25 October 2022 diff hist +110‎ Many-body dispersion energy ‎No edit summary Tag: Visual edit: Switched
09:5709:57, 25 October 2022 diff hist +28‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
09:5209:52, 25 October 2022 diff hist +39‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:5209:52, 25 October 2022 diff hist +39‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
09:4909:49, 25 October 2022 diff hist −1‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
09:4809:48, 25 October 2022 diff hist +113‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
09:4609:46, 25 October 2022 diff hist +3‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:4409:44, 25 October 2022 diff hist −34‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:4409:44, 25 October 2022 diff hist +58‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
09:4109:41, 25 October 2022 diff hist +494‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:3009:30, 25 October 2022 diff hist +426‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:2309:23, 25 October 2022 diff hist +121‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
09:2209:22, 25 October 2022 diff hist +613‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary

14:0214:02, 24 October 2022 diff hist +32‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
14:0114:01, 24 October 2022 diff hist −16‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
14:0014:00, 24 October 2022 diff hist −16‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit: Switched
13:5613:56, 24 October 2022 diff hist −11‎ m IVDW ‎No edit summary Tag: Visual edit
13:5413:54, 24 October 2022 diff hist +11‎ IVDW ‎No edit summary Tag: Visual edit
13:5113:51, 24 October 2022 diff hist −111‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit: Switched
13:4313:43, 24 October 2022 diff hist +138‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit: Switched
13:4013:40, 24 October 2022 diff hist −129‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
13:3913:39, 24 October 2022 diff hist −138‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
13:3713:37, 24 October 2022 diff hist +941‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary
13:3113:31, 24 October 2022 diff hist +133‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit: Switched
13:2613:26, 24 October 2022 diff hist +256‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit: Switched
13:1513:15, 24 October 2022 diff hist +1‎ m Many-body dispersion energy ‎No edit summary Tag: Visual edit
13:1113:11, 24 October 2022 diff hist +55‎ m Many-body dispersion energy ‎No edit summary Tag: Visual edit
13:0913:09, 24 October 2022 diff hist +335‎ m Many-body dispersion energy ‎No edit summary Tag: Visual edit
12:4312:43, 24 October 2022 diff hist +131‎ Many-body dispersion energy ‎No edit summary Tag: Visual edit: Switched
12:3812:38, 24 October 2022 diff hist +85‎ m Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
12:3612:36, 24 October 2022 diff hist +23‎ Many-body dispersion energy with fractionally ionic model for polarizability ‎No edit summary Tag: Visual edit
12:3012:30, 24 October 2022 diff hist +2,702‎ N Many-body dispersion energy with fractionally ionic model for polarizability ‎ Created page with "Details of implementation of the MBD@rsSCS method in VASP are presented in reference {{cite|gould:jctc:16}}. {{NB|mind|This method requires the use of {{TAG|POTCAR}} files fr..."
12:2212:22, 24 October 2022 diff hist +154‎ IVDW ‎No edit summary

13:3413:34, 4 October 2022 diff hist +64‎ Tkatchenko-Scheffler method ‎No edit summary
13:3313:33, 4 October 2022 diff hist +106‎ DFT-D2 ‎No edit summary
13:2713:27, 4 October 2022 diff hist +164‎ LVDW EWALD ‎No edit summary Tag: Visual edit: Switched

14:2314:23, 13 May 2022 diff hist +1‎ Many-body dispersion energy ‎No edit summary
14:2014:20, 13 May 2022 diff hist −5‎ Self-consistent screening in Tkatchenko-Scheffler method ‎No edit summary

16:1516:15, 18 April 2022 diff hist +18‎ Blue-moon ensemble ‎No edit summary Tag: Visual edit
16:1316:13, 18 April 2022 diff hist +263‎ Blue-moon ensemble ‎No edit summary
16:0616:06, 18 April 2022 diff hist +647‎ Blue-moon ensemble ‎No edit summary Tag: Visual edit
15:5315:53, 18 April 2022 diff hist +71‎ Blue-moon ensemble ‎No edit summary Tag: Visual edit
15:4715:47, 18 April 2022 diff hist +196‎ Blue-moon ensemble ‎No edit summary
15:4315:43, 18 April 2022 diff hist +17‎ Blue-moon ensemble ‎No edit summary
15:4215:42, 18 April 2022 diff hist +17‎ Blue-moon ensemble ‎No edit summary
15:4115:41, 18 April 2022 diff hist +143‎ Blue-moon ensemble ‎No edit summary
15:4015:40, 18 April 2022 diff hist +140‎ Blue-moon ensemble ‎No edit summary
15:3915:39, 18 April 2022 diff hist −31‎ Blue-moon ensemble ‎No edit summary
15:3815:38, 18 April 2022 diff hist +130‎ Blue-moon ensemble ‎No edit summary
15:3415:34, 18 April 2022 diff hist +9‎ Blue-moon ensemble ‎No edit summary
15:3315:33, 18 April 2022 diff hist +227‎ m Blue-moon ensemble ‎No edit summary Tag: Visual edit
15:2915:29, 18 April 2022 diff hist −24‎ Blue-moon ensemble ‎No edit summary
15:2415:24, 18 April 2022 diff hist −1‎ Constrained molecular dynamics ‎No edit summary
15:1215:12, 18 April 2022 diff hist +2‎ Blue-moon ensemble ‎No edit summary
15:1115:11, 18 April 2022 diff hist +145‎ Blue-moon ensemble ‎No edit summary
14:5814:58, 18 April 2022 diff hist 0‎ Category:Advanced molecular-dynamics sampling ‎No edit summary current
14:5614:56, 18 April 2022 diff hist +125‎ Constrained molecular dynamics ‎No edit summary
14:5114:51, 18 April 2022 diff hist +13‎ Constrained molecular dynamics ‎No edit summary
14:4814:48, 18 April 2022 diff hist −32‎ Constrained molecular dynamics ‎No edit summary
14:4414:44, 18 April 2022 diff hist +91‎ Blue-moon ensemble ‎No edit summary
14:2314:23, 18 April 2022 diff hist −737‎ Constrained molecular dynamics ‎No edit summary
14:2214:22, 18 April 2022 diff hist −1,687‎ Constrained molecular dynamics ‎No edit summary
14:2114:21, 18 April 2022 diff hist +2,733‎ N Blue-moon ensemble ‎ Created page with "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained u..."
14:2114:21, 18 April 2022 diff hist +1‎ Category:Advanced molecular-dynamics sampling ‎No edit summary
14:2014:20, 18 April 2022 diff hist −1‎ Category:Advanced molecular-dynamics sampling ‎No edit summary
14:1914:19, 18 April 2022 diff hist +2‎ Category:Advanced molecular-dynamics sampling ‎No edit summary
14:1414:14, 18 April 2022 diff hist +47‎ Category:Advanced molecular-dynamics sampling ‎ →‎Theory

20:4220:42, 9 March 2022 diff hist 0‎ m ICONST ‎No edit summary Tag: Visual edit
16:2116:21, 9 March 2022 diff hist +7‎ m ICONST ‎No edit summary Tag: Visual edit
16:1816:18, 9 March 2022 diff hist +84‎ m ICONST ‎ added a link to NpT MD wiki page Tag: Visual edit
10:1710:17, 9 March 2022 diff hist +255‎ ICONST ‎No edit summary Tag: Visual edit: Switched
10:0210:02, 9 March 2022 diff hist −10‎ ICONST ‎No edit summary Tag: Visual edit: Switched
09:5909:59, 9 March 2022 diff hist +104‎ ICONST ‎ added typical ICONST settings for NpT MD Tag: Visual edit
09:5409:54, 9 March 2022 diff hist +1,154‎ ICONST ‎No edit summary Tag: Visual edit: Switched

19:0419:04, 24 October 2021 diff hist +66‎ ICONST ‎ minor corrections to my previous edit Tag: Visual edit
18:4018:40, 24 October 2021 diff hist +1,429‎ ICONST ‎ a more complete description of functions that can be defined via ICONST Tag: Visual edit

11:5711:57, 31 July 2018 diff hist −8‎ LANGEVIN GAMMA ‎ →‎Practical example
11:5711:57, 31 July 2018 diff hist +8‎ LANGEVIN GAMMA ‎No edit summary

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