User contributions for Karsai

14:0314:03, 16 October 2024 diff hist +45‎ Thermodynamic integration calculations ‎No edit summary
14:0214:02, 16 October 2024 diff hist +2,382‎ N Thermodynamic integration calculations ‎ Created page with "A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference {{cite|dorner:PRL:2018}} ('''caution''': the tag ''ISPECIAL''=0 used in that reference is not valid anymore, instead the tag {{TAG|PHON_NSTRUCT}}=-1 is used). The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation. By default {{TAG|SCALEE}}=1 and the scaling of the..."
14:0014:00, 16 October 2024 diff hist −49‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to current
13:5913:59, 16 October 2024 diff hist +1,322‎ N Thermodynamic integration ‎ Created page with "A detailed description of thermodynamic integration is given in reference {{cite|dorner:PRL:2018}}. The free energy of a fully interacting system can be written as the sum of the free energy a non-interacting reference system and the difference in the free energy of the fully interacting system and the non-interacting system ::<math> F_{1} = F_{0} + \Delta F_{0\rightarrow 1} </math>. Using thermodynamic integration the free energy difference between the two systems i..."
13:5613:56, 16 October 2024 diff hist +30‎ Category:Advanced molecular-dynamics sampling ‎ →‎Thermodynamic integration
13:5413:54, 16 October 2024 diff hist −2,206‎ Slow-growth approach ‎No edit summary current
13:5413:54, 16 October 2024 diff hist +2,241‎ N Slow-growth approach calculations ‎ Created page with "== Anderson thermostat == * For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt> has to be specified. For a slow-growth approach run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDAL..." current
13:5313:53, 16 October 2024 diff hist −13‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
13:1213:12, 16 October 2024 diff hist −5,864‎ Construction:Blue-moon ensemble ‎ Blanked the page Tag: Blanking
13:1213:12, 16 October 2024 diff hist +49‎ Blue moon ensemble calculations ‎No edit summary
13:1113:11, 16 October 2024 diff hist +5‎ Blue moon ensemble ‎No edit summary
13:1013:10, 16 October 2024 diff hist −941‎ Blue moon ensemble calculations ‎ →‎References
13:1013:10, 16 October 2024 diff hist +3,307‎ N Blue moon ensemble calculations ‎ Created page with "The information needed to determine the blue moon ensemble averages within a Constrained molecular dynamics can be obtained by setting {{TAG|LBLUEOUT}}=.TRUE. The following output is written for each MD step in the file {{FILE|REPORT}}: >Blue_moon lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT) b_m> 0.585916E+01 0.215200E+02 -0.117679E+00 0.123556E+03 with the four numerical terms indicatin..."
13:0913:09, 16 October 2024 diff hist +4‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
13:0813:08, 16 October 2024 diff hist +34‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
12:0512:05, 16 October 2024 diff hist +3,466‎ Blue moon ensemble ‎ Removed redirect to Blue-moon ensemble Tag: Removed redirect
12:0412:04, 16 October 2024 diff hist −5‎ Category:Advanced molecular-dynamics sampling ‎ →‎Metadynamics
11:5811:58, 16 October 2024 diff hist −17‎ Interface pinning calculations ‎ →‎References current
11:5811:58, 16 October 2024 diff hist −1‎ Biased molecular dynamics calculations ‎ →‎References current
11:5711:57, 16 October 2024 diff hist −40‎ HILLSPOT ‎No edit summary current
11:5611:56, 16 October 2024 diff hist −56‎ HILLS W ‎No edit summary current
11:5611:56, 16 October 2024 diff hist −56‎ HILLS H ‎ →‎Related tags and articles current
11:5611:56, 16 October 2024 diff hist −56‎ HILLS BIN ‎ →‎Related tags and articles current
11:5511:55, 16 October 2024 diff hist −3,802‎ Category:Metadynamics ‎ Blanked the page Tag: Blanking
11:5511:55, 16 October 2024 diff hist −17‎ Metadynamics calculations ‎No edit summary
11:5511:55, 16 October 2024 diff hist +2,306‎ N Metadynamics calculations ‎ Created page with " == How to == === Anderson thermostat === * For a metadynamics run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDALGO}}=1 ({{TAG|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG|ANDERSEN_PROB}} #Set the parameters {{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}} #Define collective variables in the {{FILE|ICONST}}-file, and set the <code>S..."
11:5411:54, 16 October 2024 diff hist −5‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
11:5311:53, 16 October 2024 diff hist +1,575‎ Metadynamics ‎ Removed redirect to Category:Metadynamics Tag: Removed redirect
11:5211:52, 16 October 2024 diff hist −36‎ Interface pinning ‎ →‎References current
11:5111:51, 16 October 2024 diff hist +19‎ Interface pinning ‎ →‎References
11:5111:51, 16 October 2024 diff hist +18‎ Interface pinning ‎ →‎References
11:5011:50, 16 October 2024 diff hist +18‎ Interface pinning calculations ‎No edit summary
11:5011:50, 16 October 2024 diff hist −89‎ OFIELD Q6 NEAR ‎No edit summary current
11:4911:49, 16 October 2024 diff hist −61‎ OFIELD Q6 FAR ‎No edit summary current
11:4911:49, 16 October 2024 diff hist −61‎ OFIELD KAPPA ‎No edit summary current
11:4811:48, 16 October 2024 diff hist −61‎ OFIELD A ‎No edit summary current
11:4811:48, 16 October 2024 diff hist −5,100‎ Category:Interface pinning ‎ Blanked the page current Tag: Blanking
11:4811:48, 16 October 2024 diff hist −1,098‎ Interface pinning calculations ‎No edit summary
11:4711:47, 16 October 2024 diff hist +3,110‎ Interface pinning ‎ Removed redirect to Category:Interface pinning Tag: Removed redirect
11:4711:47, 16 October 2024 diff hist −18‎ Category:Advanced molecular-dynamics sampling ‎ →‎Interface pinning
11:4711:47, 16 October 2024 diff hist −23‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
11:4611:46, 16 October 2024 diff hist +3,110‎ Interface pinning calculations ‎ Removed redirect to Category:Interface pinning Tag: Removed redirect
11:4211:42, 16 October 2024 diff hist −51‎ Biased molecular dynamics calculations ‎ →‎Related methods in VASP
11:4211:42, 16 October 2024 diff hist +9,382‎ N Biased molecular dynamics calculations ‎ Created page with "== How to == *First one needs to setup a standard molecular dynamics run. The bias potentials are supported in both the NVT and NpT MD simulations, regardless of the particular thermostat and/or barostat setting. {{NB|mind|Mind that for VASP 5.x the biased molecular dynamics runs have to be chosen by adding 10 to the chosen value of {{TAG|MDALGO}}. E.g. {{TAG|MDALGO}}..."
11:4111:41, 16 October 2024 diff hist −19‎ Category:Advanced molecular-dynamics sampling ‎ →‎How to
11:4011:40, 16 October 2024 diff hist +3,120‎ Biased molecular dynamics ‎ Removed redirect to Category:Biased molecular dynamics current Tag: Removed redirect
11:3811:38, 16 October 2024 diff hist −43‎ SHAKEMAXITER ‎No edit summary
11:3711:37, 16 October 2024 diff hist −43‎ SHAKETOL ‎No edit summary

12:2612:26, 15 October 2024 diff hist −1‎ ML LBASIS DISCARD ‎No edit summary current
12:2412:24, 15 October 2024 diff hist 0‎ ML LBASIS DISCARD ‎No edit summary

16 October 2024

15 October 2024