Difference between revisions of "Barostat sym"
Jump to navigation
Jump to search
Miguel Caro (talk | contribs) (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...") |
Miguel Caro (talk | contribs) m |
||
| (One intermediate revision by the same user not shown) | |||
| Line 18: | Line 18: | ||
| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"iso"</code> or <code>diag</code> | + | | <code>"iso"</code> or <code>"diag"</code> |
| <code>"iso"</code> | | <code>"iso"</code> | ||
| − | | [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[ | + | | [[MD options]], <code>[[barostat]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[scale_box]]</code> |
|} | |} | ||
Latest revision as of 18:24, 8 August 2021
barostat_sym determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are:
"iso"for isotropic deformation of the simulation box, where the transformation of the lattice vectors is done according to [math]\displaystyle{ \textbf{v}' = [[1+t, 0, 0], [0, 1+t, 0], [0, 0, 1+t]] \textbf{v} }[/math];"diag"for deformation of the simulation box, where the diagonal elements of the transformation matrix are allowed to differ: [math]\displaystyle{ \textbf{v}' = [[1+t_{xx}, 0, 0], [0, 1+t_{yy}, 0], [0, 0, 1+t_{zz}]] \textbf{v} }[/math].
The specific details of how the transformation matrix elements are chosen may depend on the chosen barostat.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | "iso" or "diag"
|
"iso"
|
MD options, barostat, p_beg, p_end, tau_p, gamma_p, thermostat, scale_box
|
Example
barostat = "berendsen" barostat_sym = "iso" p_beg = 10. # in bar p_end = 10. # in bar tau_p = 100. # in fs gamma_p = 10. # in units of the inverse compressibility of water
