All public logs

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).

(newest | oldest) View (newer 50 | older 50) (20 | 50 | 100 | 250 | 500)

• 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...")
• 10:47, 26 July 2021 Miguel Caro talk contribs created page Van der Waals correction (Redirected page to Van der Waals corrections) Tag: New redirect
• 10:46, 26 July 2021 Miguel Caro talk contribs created page Dispersion correction (Redirected page to Dispersion corrections) Tag: New redirect
• 10:45, 26 July 2021 Miguel Caro talk contribs created page VdW correction (Redirected page to Van der waals corrections) Tag: New redirect
• 10:44, 26 July 2021 Miguel Caro talk contribs created page Van der Waals corrections (Created page with "Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DF...")
• 14:22, 25 July 2021 Miguel Caro talk contribs created page Core potential (Created page with "A core potential is a tabulated pair-wise interatomic interaction that is added to the other GAP terms during a '''TurboGAP''' calculation. The core potential is defined i...")
• 14:11, 25 July 2021 Miguel Caro talk contribs created page Force (Redirected page to Forces) Tag: New redirect
• 14:10, 25 July 2021 Miguel Caro talk contribs created page Local energies (Redirected page to Local energy) Tag: New redirect
• 13:38, 25 July 2021 Miguel Caro talk contribs created page Forces (Created page with "The forces acting on the atoms (technically, the ''atomic nuclei'') are the negative gradients of the total energy with respect to the atomic positions, i.e., the usual de...")
• 13:00, 25 July 2021 Miguel Caro talk contribs created page Local energy (Created page with "In GAP theory, a local energy is the portion of the total energy ascribed to an individual atom. While interactions based on physical models, like electrostatics...")
• 08:14, 24 July 2021 Miguel Caro talk contribs created page Academic Software Licence (Created page with "== Preamble == '''Academic Software Licence''' ("ASL") is a software license that proposes to offer copyleft style rights to use the software in an academic non-commercial se...")
• 07:45, 24 July 2021 Miguel Caro talk contribs created page ASL (Redirected page to Academic Software Licence) Tag: New redirect
• 07:44, 24 July 2021 Miguel Caro talk contribs created page TurboGAP:General disclaimer (Created page with "The '''TurboGAP''' code is distributed in the hope that it will be useful for ''non-commercial academic research'', but WITHOUT ANY WARRANTY; without even the implied warranty...")
• 07:39, 24 July 2021 Miguel Caro talk contribs created page TurboGAP:About (Redirected page to TurboGAP) Tag: New redirect
• 07:38, 24 July 2021 Miguel Caro talk contribs created page TurboGAP:Privacy policy (Created page with "We do not gather personal data and therefore do not have a privacy policy. In case of doubt, please contact the TurboGAP team.")
• 16:44, 23 July 2021 Miguel Caro talk contribs created page Masses (Created page with "<code>masses</code> sets the masses for all the <code>n_species</code> atomic species in the simulation, in units of ''atomic mass units'' or ''Dalton'' (the mass of a...")
• 18:03, 19 July 2021 Miguel Caro talk contribs created page Md (Redirected page to Molecular dynamics) Tag: New redirect
• 18:03, 19 July 2021 Miguel Caro talk contribs created page Dispersion corrections (Redirected page to Van der Waals corrections) Tag: New redirect
• 18:03, 19 July 2021 Miguel Caro talk contribs created page VdW corrections (Redirected page to Van der Waals corrections) Tag: New redirect
• 17:58, 19 July 2021 Miguel Caro talk contribs created page Total energy (Created page with "The GAP total energy is usually understood as 1) the expectation value of the electronic Hamiltonian plus 2) the classical electrostatic interaction between the electrons...")
• 10:22, 19 July 2021 Miguel Caro talk contribs created page FAQs (Created page with "== How do I cite '''TurboGAP'''? == To cite '''TurboGAP''' in a scientific publication, please add references to this website, '''turbogap.fi''', and the following papers, de...")
• 14:08, 18 July 2021 Miguel Caro talk contribs created page Species (Created page with "<code>species</code> specifies the labels for the unique atomic species in the simulation, as found in the input XYZ file. It is always used in conjunction with <code>n_spec...")
• 14:01, 18 July 2021 Miguel Caro talk contribs created page N species (Created page with "<code>n_species</code> determines the number of unique atomic species in the simulation. It is always used in conjunction with <code>species</code>. === Summary === {| c...")

(newest | oldest) View (newer 50 | older 50) (20 | 50 | 100 | 250 | 500)