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User contributions for Jona

For Jona talk block log uploads logs

18:4118:41, 16 October 2024 diff hist +202‎ Time-propagation algorithms in molecular dynamics ‎No edit summary
18:1618:16, 16 October 2024 diff hist +2,363‎ N Time-propagation algorithms in molecular dynamics ‎ Created page with " In molecular dynamics simulations the positions <math>\mathbf{r}_{i}(t)</math> and velocities <math>\mathbf{v}_{i}(t)</math> are monitored as functions of time <math>t</math>. This time dependence is obtained by integrating Newton's equations of motion. To solve the equations of motions a color mix of integration algorithms was developed. The time dependence of a particle can be expressed in a Taylor expansion ::<math> \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t) +..."
17:4917:49, 16 October 2024 diff hist +441‎ Template:MDCOMBINATIONS ‎No edit summary current
17:2317:23, 16 October 2024 diff hist +95‎ Molecular dynamics calculations ‎No edit summary
17:2017:20, 16 October 2024 diff hist +262‎ Molecular dynamics calculations ‎No edit summary
17:1317:13, 16 October 2024 diff hist +427‎ Molecular dynamics calculations ‎No edit summary

09:2909:29, 17 June 2024 diff hist +174‎ Running machine-learned force fields in LAMMPS ‎ →‎Running LAMMPS with VASP machine-learned force field
09:2409:24, 17 June 2024 diff hist +2‎ Running machine-learned force fields in LAMMPS ‎No edit summary
08:2908:29, 17 June 2024 diff hist −12‎ Running machine-learned force fields in LAMMPS ‎ →‎LAMMPS input scripts
08:2908:29, 17 June 2024 diff hist +125‎ Running machine-learned force fields in LAMMPS ‎ →‎LAMMPS input scripts
08:1208:12, 17 June 2024 diff hist +215‎ Running machine-learned force fields in LAMMPS ‎ →‎LAMMPS input scripts
08:0708:07, 17 June 2024 diff hist +100‎ Running machine-learned force fields in LAMMPS ‎ →‎Technical details
08:0408:04, 17 June 2024 diff hist +2‎ Running machine-learned force fields in LAMMPS ‎ →‎Automatic patching and compilations of **LAMMPS**
08:0308:03, 17 June 2024 diff hist +24‎ Running machine-learned force fields in LAMMPS ‎ →‎Makefile options
07:5907:59, 17 June 2024 diff hist +44‎ Running machine-learned force fields in LAMMPS ‎ →‎Compile-time options
07:4307:43, 17 June 2024 diff hist +342‎ Running machine-learned force fields in LAMMPS ‎No edit summary
07:2907:29, 17 June 2024 diff hist +54‎ Running machine-learned force fields in LAMMPS ‎No edit summary
05:5805:58, 17 June 2024 diff hist +313‎ Running machine-learned force fields in LAMMPS ‎No edit summary
05:5305:53, 17 June 2024 diff hist +10‎ Running machine-learned force fields in LAMMPS ‎No edit summary
05:5205:52, 17 June 2024 diff hist +13,560‎ N Running machine-learned force fields in LAMMPS ‎ Created page with "# Quick How-To for experienced **VASP**/**LAMMPS** users 1. Just like in **VASP** pick a template from the `arch` directory and copy it to the base directory, e.g. <code> cp arch/makefile.include.gnu makefile.include </code> 2. Modify the build settings in `makefile.include` according to your system. 3. Compile a patched version of **LAMMPS** with support for **VASP** machine-learned force fields: <code> make lammps -j </code> 4. Switch to the `examples/lammps/CsPbBr3`..."

07:0707:07, 14 June 2024 diff hist 0‎ Construction:Machine learning force field: Theory ‎ →‎Spilling factor

08:2208:22, 13 June 2024 diff hist +1‎ Best practices for machine-learned force fields ‎No edit summary

12:5912:59, 12 June 2024 diff hist 0‎ File:FMP method convergence.png ‎ Jona uploaded a new version of File:FMP method convergence.png current
11:4111:41, 12 June 2024 diff hist +136‎ N File:FMP method convergence.png ‎ Shows how the thermal conductivity lambda converges with the number of MD steps by utilizing the Mueller-Plathe-Method FMP

14:0014:00, 5 June 2024 diff hist 0‎ Known issues ‎No edit summary
14:0014:00, 5 June 2024 diff hist +3‎ Known issues ‎No edit summary
13:5913:59, 5 June 2024 diff hist +725‎ Known issues ‎No edit summary

10:3010:30, 29 April 2024 diff hist +14‎ VCAIMAGES ‎ mentioning the stress tensor is also averaged after 6.4.3 release Tag: Visual edit

15:1715:17, 4 March 2024 diff hist +285‎ Known issues ‎No edit summary

18:2918:29, 9 February 2024 diff hist +2‎ Category:Forces ‎ →‎RPA-forces

10:3410:34, 5 February 2024 diff hist 0‎ LATTICE CONSTRAINTS ‎No edit summary
10:0210:02, 5 February 2024 diff hist 0‎ LATTICE CONSTRAINTS ‎ →‎Non-orthorhombic case

14:4214:42, 1 February 2024 diff hist −149‎ Category:Forces ‎ →‎RPA-forces

18:0918:09, 31 January 2024 diff hist +2‎ LATTICE CONSTRAINTS ‎No edit summary
17:0617:06, 31 January 2024 diff hist +3‎ LATTICE CONSTRAINTS ‎No edit summary
17:0617:06, 31 January 2024 diff hist 0‎ LATTICE CONSTRAINTS ‎No edit summary
17:0517:05, 31 January 2024 diff hist +2‎ LATTICE CONSTRAINTS ‎No edit summary
17:0517:05, 31 January 2024 diff hist −17‎ LATTICE CONSTRAINTS ‎No edit summary
17:0117:01, 31 January 2024 diff hist −17‎ LATTICE CONSTRAINTS ‎No edit summary
16:5916:59, 31 January 2024 diff hist −10‎ LATTICE CONSTRAINTS ‎ →‎Orthorhombic case
16:5816:58, 31 January 2024 diff hist 0‎ LATTICE CONSTRAINTS ‎No edit summary
16:5816:58, 31 January 2024 diff hist +2,059‎ LATTICE CONSTRAINTS ‎No edit summary
08:5608:56, 31 January 2024 diff hist +66‎ LRPAFORCE ‎No edit summary
08:3908:39, 31 January 2024 diff hist +51‎ Category:Forces ‎ →‎How To
08:3308:33, 31 January 2024 diff hist +131‎ Category:Forces ‎ →‎RPA-forces

09:0809:08, 29 January 2024 diff hist +826‎ Category:Forces ‎ →‎RPA-forces

10:1710:17, 25 January 2024 diff hist +41‎ ICONST ‎ →‎Related tags and articles

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