User contributions for Karsai

13:5913:59, 17 October 2024 diff hist +3‎ TI LAMBDA ‎No edit summary
13:5913:59, 17 October 2024 diff hist −30‎ TI LAMBDA ‎No edit summary
13:5713:57, 17 October 2024 diff hist −7,116‎ Thermodynamic integration ‎ Blanked the page Tags: Blanking Reverted
13:5613:56, 17 October 2024 diff hist +960‎ Thermodynamic integration calculations ‎No edit summary
13:5513:55, 17 October 2024 diff hist +5,794‎ Thermodynamic integration ‎No edit summary
13:5313:53, 17 October 2024 diff hist −16‎ The VASP Manual ‎ →‎Featured topics

14:1614:16, 16 October 2024 diff hist −51‎ SPRING V0 ‎No edit summary current
14:1614:16, 16 October 2024 diff hist −51‎ SPRING R0 ‎No edit summary current
14:1614:16, 16 October 2024 diff hist −51‎ SPRING K ‎No edit summary current
14:1514:15, 16 October 2024 diff hist −31‎ SHAKETOL ‎No edit summary current
14:1514:15, 16 October 2024 diff hist −31‎ SHAKEMAXITER ‎No edit summary current
14:1414:14, 16 October 2024 diff hist −32‎ REPORT ‎No edit summary current
14:1414:14, 16 October 2024 diff hist −69‎ PENALTYPOT ‎No edit summary current
14:1314:13, 16 October 2024 diff hist −31‎ LBLUEOUT ‎ →‎Related tags and articles current
14:1314:13, 16 October 2024 diff hist −31‎ INCREM ‎No edit summary current
14:1314:13, 16 October 2024 diff hist −38‎ ICONST ‎ →‎Related tags and articles current
14:1214:12, 16 October 2024 diff hist −51‎ FBIAS R0 ‎ →‎Related tags and articles current
14:1214:12, 16 October 2024 diff hist −51‎ FBIAS D ‎No edit summary current
14:1114:11, 16 October 2024 diff hist −51‎ FBIAS A ‎No edit summary current
14:1014:10, 16 October 2024 diff hist +226‎ Thermodynamic integration calculations ‎No edit summary
14:0614:06, 16 October 2024 diff hist −69‎ VCAIMAGES ‎No edit summary current
14:0514:05, 16 October 2024 diff hist −53‎ NCORE IN IMAGE1 ‎ →‎Related tags and articles current
14:0514:05, 16 October 2024 diff hist −69‎ SCALEE ‎No edit summary current
14:0414:04, 16 October 2024 diff hist −3,036‎ SCALEE ‎No edit summary
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..."

17 October 2024

16 October 2024