Difference between revisions of "Barostat"
Jump to navigation
Jump to search
Miguel Caro (talk | contribs) (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...") |
Miguel Caro (talk | contribs) m |
||
| (5 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
<code>[[barostat]]</code> sets the barostating method. Currently, the accepted options are: | <code>[[barostat]]</code> sets the barostating method. Currently, the accepted options are: | ||
| − | # <code>"none"</code> for no | + | # <code>"none"</code> for no barostating (if no [[thermostat]] nor [[rescale_box|box rescaling]] are chosen either, this leads to a constant-energy ''NVE'' simulation) |
# <code>"berendsen"</code> for the [[Barostat#Berendsen barostat|Berendsen barostat]] | # <code>"berendsen"</code> for the [[Barostat#Berendsen barostat|Berendsen barostat]] | ||
| − | |||
=== Summary === | === Summary === | ||
| Line 17: | Line 16: | ||
| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"none"</code> or <code>[[ | + | | <code>"none"</code> or <code>[[Barostat#Berendsen barostat|"berendsen"]]</code> |
| <code>"none"</code> | | <code>"none"</code> | ||
| − | | [[MD options]], <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>gamma_p</code>, <code>[[thermostat]]</code>, <code>[[ | + | | [[MD options]], <code>[[barostat_sym]]</code>, <code>[[p_beg]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>, <code>[[thermostat]]</code>, <code>[[scale_box]]</code> |
|} | |} | ||
| Line 25: | Line 24: | ||
[[barostat]] = "berendsen" | [[barostat]] = "berendsen" | ||
| + | [[barostat_sym]] = "iso" | ||
[[p_beg]] = 10. # in bar | [[p_beg]] = 10. # in bar | ||
[[p_end]] = 10. # in bar | [[p_end]] = 10. # in bar | ||
Latest revision as of 18:24, 8 August 2021
barostat sets the barostating method. Currently, the accepted options are:
"none"for no barostating (if no thermostat nor box rescaling are chosen either, this leads to a constant-energy NVE simulation)"berendsen"for the Berendsen barostat
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | "none" or "berendsen"
|
"none"
|
MD options, barostat_sym, 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
Berendsen barostat
Under construction
