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- 11:41, 30 July 2021 diff hist -2 m Scale box current
- 11:37, 30 July 2021 diff hist +13 m Box scaling factor
- 11:36, 30 July 2021 diff hist +2,697 N 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 diff hist 0 m Scale box Miguel Caro moved page Rescale box to Scale box without leaving a redirect
- 11:09, 30 July 2021 diff hist -6 m Scale box
- 09:57, 30 July 2021 diff hist -2 m Scale box
- 09:55, 30 July 2021 diff hist +1,087 N Scale 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|..."
- 09:45, 30 July 2021 diff hist +2 m Barostat sym
- 08:55, 30 July 2021 diff hist +1,530 N 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..."
- 08:47, 30 July 2021 diff hist +31 m Barostat
- 07:54, 30 July 2021 diff hist +24 N Md options Redirected page to MD options current Tag: New redirect
- 07:53, 30 July 2021 diff hist +2 m Gamma p current
- 07:52, 30 July 2021 diff hist 0 m Gamma p
- 07:52, 30 July 2021 diff hist +1 m Gamma p
- 07:51, 30 July 2021 diff hist +1,527 N 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 diff hist -2 m Tau p current
- 07:41, 30 July 2021 diff hist -4 m Tau p
- 07:41, 30 July 2021 diff hist +845 N 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 diff hist +1,080 N 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:..." current
- 07:37, 30 July 2021 diff hist +1,086 N 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..." current
- 07:37, 30 July 2021 diff hist +26 m Barostat
- 07:27, 30 July 2021 diff hist -1 m MD options
- 07:26, 30 July 2021 diff hist +700 N 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. ===..." current
- 07:23, 30 July 2021 diff hist +968 N 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..." current
- 07:23, 30 July 2021 diff hist +1 m T beg current
- 07:22, 30 July 2021 diff hist -1 m T beg
- 07:22, 30 July 2021 diff hist +974 N 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..."
- 07:12, 30 July 2021 diff hist +1 m Thermostat →Summary
- 07:11, 30 July 2021 diff hist +4 m Barostat →Summary
- 07:10, 30 July 2021 diff hist -2 m Barostat
- 07:10, 30 July 2021 diff hist -1 m Barostat
- 07:09, 30 July 2021 diff hist +1,175 N 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..."
- 07:05, 30 July 2021 diff hist +2 m Thermostat →Example
- 07:05, 30 July 2021 diff hist +1 m Thermostat
- 07:03, 30 July 2021 diff hist +49 m Thermostat
- 07:02, 30 July 2021 diff hist +1,230 N 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 diff hist +1,875 N 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: #..."
- 06:45, 27 July 2021 diff hist +28 m Vdw r0 ref current
- 06:45, 27 July 2021 diff hist +28 m Vdw c6 ref current
- 06:44, 27 July 2021 diff hist +28 m Vdw d current
- 06:44, 27 July 2021 diff hist +28 m Vdw sr current
- 06:43, 27 July 2021 diff hist +28 m Vdw type current
- 06:42, 27 July 2021 diff hist +28 m Vdw alpha0 ref →Example current
- 06:42, 27 July 2021 diff hist +1,394 N 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 diff hist +1,381 N 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..."
- 06:40, 27 July 2021 diff hist -5 Vdw c6 ref
- 06:39, 27 July 2021 diff hist +1,418 N 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 diff hist 0 m Vdw sr
- 06:29, 27 July 2021 diff hist 0 m Vdw type
- 06:29, 27 July 2021 diff hist +960 N 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..."
