User contributions for Jona

12:0312:03, 25 February 2025 diff hist 0‎ Construction:Geometric constraints ‎ →‎{{TAG|ICONST}}
12:0212:02, 25 February 2025 diff hist 0‎ Construction:Geometric constraints ‎ →‎{{TAG|ICONST}}
12:0212:02, 25 February 2025 diff hist +69‎ Construction:Geometric constraints ‎ →‎Related tags and articles
12:0012:00, 25 February 2025 diff hist +115‎ Construction:Geometric constraints ‎ →‎Example water simulation
11:5511:55, 25 February 2025 diff hist +409‎ Construction:Geometric constraints ‎No edit summary
11:5011:50, 25 February 2025 diff hist +414‎ Construction:Geometric constraints ‎No edit summary
11:0511:05, 25 February 2025 diff hist +951‎ Construction:Geometric constraints ‎No edit summary
10:5010:50, 25 February 2025 diff hist +2,034‎ Construction:Geometric constraints ‎No edit summary
09:1409:14, 25 February 2025 diff hist +324‎ Construction:Geometric constraints ‎ →‎Geometric constraints
07:3707:37, 25 February 2025 diff hist +4,088‎ N Construction:Geometric constraints ‎ Created page with "== Geometric constraints == === Define two constraints === The following constrains the bond lengths between atoms 1 and 5, and between atoms 1 and 6. R 1 5 0 R 1 6 0 === Use complex coordinates === Consider, for instance, the {{TAG|ICONST}} file with the following lines: R 1 6 0 R 1 5 0 S 1 -1 0 The first two lines define two primitive coordinates - bonds between the atoms <math>1</math> and <math>6</math>, and between the atoms <math>1</math> and <math>5</ma..."

10:3710:37, 24 February 2025 diff hist 0‎ Nose-Hoover-chain thermostat ‎ →‎Related tags and articles current
10:3710:37, 24 February 2025 diff hist +34‎ Nose-Hoover-chain thermostat ‎No edit summary
10:3610:36, 24 February 2025 diff hist +19‎ Nose-Hoover-chain thermostat ‎No edit summary
10:3510:35, 24 February 2025 diff hist +19‎ Nose-Hoover-chain thermostat ‎No edit summary
10:3510:35, 24 February 2025 diff hist −5‎ Nose-Hoover-chain thermostat ‎ →‎Related tags and articles
10:3310:33, 24 February 2025 diff hist −13‎ Nose-Hoover-chain thermostat ‎ →‎Related tags and articles
10:3310:33, 24 February 2025 diff hist +7‎ Nose-Hoover-chain thermostat ‎No edit summary
10:3210:32, 24 February 2025 diff hist +235‎ Nose-Hoover-chain thermostat ‎No edit summary
10:3210:32, 24 February 2025 diff hist +260‎ CSVR thermostat ‎No edit summary current
10:3010:30, 24 February 2025 diff hist +30‎ Langevin thermostat ‎No edit summary current
10:2910:29, 24 February 2025 diff hist +257‎ Langevin thermostat ‎No edit summary
10:2810:28, 24 February 2025 diff hist +250‎ Nose-Hoover thermostat ‎No edit summary current
10:2710:27, 24 February 2025 diff hist +260‎ Andersen thermostat ‎No edit summary current
10:2310:23, 24 February 2025 diff hist −16‎ NVT ensemble ‎No edit summary current
10:2210:22, 24 February 2025 diff hist −14‎ NVT ensemble ‎No edit summary
10:1410:14, 24 February 2025 diff hist 0‎ Category:Thermostats ‎No edit summary current
10:1310:13, 24 February 2025 diff hist +21‎ Category:Thermostats ‎No edit summary
10:1210:12, 24 February 2025 diff hist −41‎ Category:Thermostats ‎No edit summary

09:2309:23, 20 February 2025 diff hist +6‎ ML ICRITERIA ‎No edit summary current
09:2209:22, 20 February 2025 diff hist −26‎ ML ICRITERIA ‎No edit summary

14:5114:51, 17 February 2025 diff hist +10‎ Known issues ‎No edit summary
14:4914:49, 17 February 2025 diff hist +2‎ Known issues ‎No edit summary
14:4814:48, 17 February 2025 diff hist +508‎ Known issues ‎No edit summary

15:2615:26, 14 February 2025 diff hist +107‎ ICONST ‎No edit summary current

10:1810:18, 18 December 2024 diff hist +789‎ N FMP DIRECTION ‎ Created page with "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the..." current
10:1710:17, 18 December 2024 diff hist +613‎ N FMP PERIOD ‎ Created page with "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DI..." current
10:1610:16, 18 December 2024 diff hist +400,480‎ N Müller-Plathe method ‎ Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi..." current
10:1410:14, 18 December 2024 diff hist +754‎ N FMP SNUMBER ‎ Created page with "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind..." current
10:1310:13, 18 December 2024 diff hist +709‎ N FMP SWAPNUM ‎ Created page with "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6...." current
10:1210:12, 18 December 2024 diff hist +760‎ N FMP ACTIVE ‎ Created page with "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. {{NB|..." current

12:3412:34, 31 October 2024 diff hist +264‎ Best practices for machine-learned force fields ‎ →‎Best practice training modes

15:5215:52, 22 October 2024 diff hist −427‎ Molecular dynamics calculations ‎ →‎Initial velocities current
15:5215:52, 22 October 2024 diff hist +309‎ POSCAR ‎ →‎Full format specification

19:2619:26, 16 October 2024 diff hist +832‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:1619:16, 16 October 2024 diff hist +76‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
19:1419:14, 16 October 2024 diff hist +150‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0919:09, 16 October 2024 diff hist −1‎ Time-propagation algorithms in molecular dynamics ‎ →‎Leap-Frog Integration scheme
19:0919:09, 16 October 2024 diff hist 0‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0619:06, 16 October 2024 diff hist +420‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
19:0219:02, 16 October 2024 diff hist +644‎ Time-propagation algorithms in molecular dynamics ‎No edit summary

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