Difference between revisions of "Barostat"
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<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]] | ||
Revision as of 07:10, 30 July 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, p_beg, p_end, tau_p, gamma_p, thermostat, rescale_box
|
Example
barostat = "berendsen" 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
