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Combined display of all available logs of TurboGAP. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

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• 08:00, 21 March 2022 Miguel Caro talk contribs created page File:Tutorial3 1.png
• 08:00, 21 March 2022 Miguel Caro talk contribs uploaded File:Tutorial3 1.png
• 11:38, 20 March 2022 Miguel Caro talk contribs created page TurboGAP:Copyrights (Created page with "The turbogap.fi website is copyright (c) 2021-2022 of Miguel Caro. For the '''TurboGAP''' code copyright, check the [http://github.com/mcaroba/turbogap official repository].")
• 11:35, 20 March 2022 Miguel Caro talk contribs created page TurboGAP team (Created page with "=== Head developer and project's principal investigator === Miguel Caro</br> Academy of Finland Research Fellow</br> Department of Electrical Engineering and Automation</br>...")
• 11:06, 20 March 2022 Miguel Caro talk contribs created page Geometry optimization (Redirected page to Energy minimization) Tag: New redirect
• 15:48, 28 February 2022 Miguel Caro talk contribs created page Energy minimization (Created page with "#Gradient descent")
• 09:20, 6 December 2021 Miguel Caro talk contribs created page File:Turbogap logo.png
• 09:20, 6 December 2021 Miguel Caro talk contribs uploaded File:Turbogap logo.png
• 15:48, 29 November 2021 Miguel Caro talk contribs created page Generating amorphous silicon from quenching simulations (Created page with "'''WARNING: This tutorial is under construction!!!!!!!!!!!''' In this tutorial we will run '''TurboGAP''' simulations of silicon amorphization using molecular dynamics an...")
• 16:27, 28 November 2021 Miguel Caro talk contribs created page File:Tutorial 2 3.png
• 16:27, 28 November 2021 Miguel Caro talk contribs uploaded File:Tutorial 2 3.png
• 13:28, 28 November 2021 Miguel Caro talk contribs created page File:Tutorial 2 2.png
• 13:28, 28 November 2021 Miguel Caro talk contribs uploaded File:Tutorial 2 2.png
• 13:07, 28 November 2021 Miguel Caro talk contribs created page File:Tutorial 2 1.png
• 13:07, 28 November 2021 Miguel Caro talk contribs uploaded File:Tutorial 2 1.png
• 16:22, 31 October 2021 Miguel Caro talk contribs created page Gradient descent (Created page with "Gradient descent is a method for finding extrema of a function by following the direction of fastest change in said function, i.e., its gradient. For energy minimization,...")
• 15:26, 31 October 2021 Miguel Caro talk contribs created page Optimize (Created page with "<code>optimize</code> selects the method for propagating the atomic positions. Currently, the accepted options are: # <code>"vv"</code> for Velocity Verlet molecular dy...")
• 06:40, 9 August 2021 Miguel Caro talk contribs created page Write xyz (Created page with "<code>write_xyz</code> determines how often (every how many time steps) trajectory information is written to file <code>trajectory_out.xyz</code> during molecular dynami...")
• 06:34, 9 August 2021 Miguel Caro talk contribs created page Write thermo (Created page with "<code>write_thermo</code> determines how often (every how many time steps) thermodynamic information is written to file <code>thermo.log</code> during molecular dynamics....")
• 06:26, 9 August 2021 Miguel Caro talk contribs created page Van der Waals (Redirected page to Van der Waals corrections) Tag: New redirect
• 06:19, 9 August 2021 Miguel Caro talk contribs created page Pair potential (Redirected page to Core potential) Tag: New redirect
• 14:32, 30 July 2021 Miguel Caro talk contribs created page Core pot cutoff buffer (Created page with "<code>core_pot_cutoff_buffer</code> defines the buffer zone of the cosine cutoff function, in Angstrom, for use with <code>core_pot_cutoff</code>. The value of <code>[...")
• 14:27, 30 July 2021 Miguel Caro talk contribs created page Core pot cutoff (Created page with "<code>core_pot_cutoff</code> defines an outer cutoff for the tabulated core potential. This is useful when the tabulated core potential has a long tail (20 or 25 A...")
• 14:19, 30 July 2021 Miguel Caro talk contribs created page Core pot (Redirected page to Core potential) Tag: New redirect
• 14:18, 30 July 2021 Miguel Caro talk contribs created page Pot file (Created page with "<code>pot_file</code> points to the file containing the GAP definitions. This is usually (i.e., if it has been supplied as part of the '''TurboGAP''' official potentials...")
• 14:07, 30 July 2021 Miguel Caro talk contribs created page Input file (Redirected page to Documentation#Input file (input)) Tag: New redirect
• 14:06, 30 July 2021 Miguel Caro talk contribs created page Atoms file (Redirected page to Documentation#Input file (input)) Tag: New redirect
• 11:36, 30 July 2021 Miguel Caro talk contribs created page Box scaling factor (Created page with "box_scaling_factor determines the change in lattice vectors taking place throughout a molecular dynamics simulation. It needs to be used in combination with <code>sc...")
• 11:09, 30 July 2021 Miguel Caro talk contribs moved page Rescale box to Scale box without leaving a redirect
• 09:55, 30 July 2021 Miguel Caro talk contribs created page Rescale box (Created page with "<code>rescale_box</code> defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed box_scaling_factor|...")
• 08:55, 30 July 2021 Miguel Caro talk contribs created page Barostat sym (Created page with "<code>barostat_sym</code> determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are: # <code...")
• 07:54, 30 July 2021 Miguel Caro talk contribs created page Md options (Redirected page to MD options) Tag: New redirect
• 07:51, 30 July 2021 Miguel Caro talk contribs created page Gamma p (Created page with "<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>tau_p</code>, the strength of the coupling to the barostat. In '''TurboGA...")
• 07:41, 30 July 2021 Miguel Caro talk contribs created page Tau p (Created page with "<code>tau_p_beg</code> sets the time coupling constant, in fs, for the barostat. Note that for barostating one also needs to define a compressibility scale through <code>[...")
• 07:39, 30 July 2021 Miguel Caro talk contribs created page P end (Created page with "<code>p_end</code> sets the target pressure, in bar, for the barostat at the end of a molecular dynamics simulation. The target pressure evolves with time like this:...")
• 07:37, 30 July 2021 Miguel Caro talk contribs created page P beg (Created page with "<code>p_beg</code> sets the target pressure, in bar, for the barostat at the beginning of a molecular dynamics simulation. The target pressure evolves with time like t...")
• 07:26, 30 July 2021 Miguel Caro talk contribs created page Tau t (Created page with "<code>tau_t</code> sets the time coupling constant, in fs, for the thermostat. The precise meaning of this parameter depends on the specific choice of thermostat. ===...")
• 07:23, 30 July 2021 Miguel Caro talk contribs created page T end (Created page with "<code>t_end</code> sets the target temperature, in K, for the thermostat at the end of a molecular dynamics simulation. The target temperature evolves with time like t...")
• 07:22, 30 July 2021 Miguel Caro talk contribs created page T beg (Created page with "<code>t_beg</code> sets the target temperature, in K, for the thermostat at the beginning of a molecular dynamics simulation. The target temperature evolves with time...")
• 07:09, 30 July 2021 Miguel Caro talk contribs created page Barostat (Created page with "<code>barostat</code> sets the barostating method. Currently, the accepted options are: # <code>"none"</code> for no thermostating (if no thermostat nor rescale_box...")
• 07:02, 30 July 2021 Miguel Caro talk contribs created page Thermostat (Created page with "<code>thermostat</code> sets the thermostating method. Currently, the accepted options are: # <code>"none"</code> for no thermostating (if no barostat nor rescale_b...")
• 05:58, 30 July 2021 Miguel Caro talk contribs created page MD options (Created page with "Molecular dynamics simulations are invoked with the <code>turbogap md</code> command. The most important options in the input file that you need to worry about are: #...")
• 06:42, 27 July 2021 Miguel Caro talk contribs created page Vdw alpha0 ref (Created page with "<code>vdw_alpha0_ref</code> sets the reference atomic polarizability <math>\alpha_0</math> for the van der Waals corrections#Tkatchenk-Scheffler method|Tkatchenko-Scheff...")
• 06:41, 27 July 2021 Miguel Caro talk contribs created page Vdw r0 ref (Created page with "<code>vdw_r0_ref</code> sets the reference atomic vdW radius <math>r_0</math> for the Tkatchenko-Scheffler van der...")
• 06:39, 27 July 2021 Miguel Caro talk contribs created page Vdw c6 ref (Created page with "<code>vdw_c6_ref</code> sets the reference atomic <math>C_6</math> parameter for the London-dispersion formula in the van der Waals corrections#Tkatchenk-Scheffler metho...")
• 06:29, 27 July 2021 Miguel Caro talk contribs created page Vdw d (Created page with "<code>vdw_d</code> sets the <math>d</math> parameter of the damping function in the Tkatchenko-Scheffler van der W...")
• 06:28, 27 July 2021 Miguel Caro talk contribs created page Vdw sr (Created page with "<code>vdw_sr</code> sets the <math>s_\text{R}</math> parameter of the damping function in the Tkatchenko-Scheffler...")
• 06:25, 27 July 2021 Miguel Caro talk contribs created page Vdw rcut (Created page with "<code>vdw_rcut</code> sets the cutoff radius for van der Waals corrections, in Angstrom. === Summary === {| class="wikitable" |+ Summary for <code>vdw_rcut</code> ke...")
• 06:22, 27 July 2021 Miguel Caro talk contribs created page Potential (Redirected page to Potentials) Tag: New redirect
• 06:18, 27 July 2021 Miguel Caro talk contribs created page Vdw type (Created page with "<code>vdw_type</code> sets the van der Waals correction method. === Summary === {| class="wikitable" |+ Summary for <code>vdw_type</code> keyword ! style="text-align...")

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