Difference between revisions of "Thermostat groupID"
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(Created page with "<code>thermostat_groupID</code> sets the group of atoms for which the thermostat will act during the molecular dynamics simulation. === Summary === {| class="wikitabl...") |
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=== Example === | === Example === | ||
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| + | [[thermostat]] = "berendsen" | ||
| + | [[thermostat_group_ID]] = all | ||
| + | [[t_beg]] = 300. # in K | ||
| + | [[t_end]] = 300. # in K | ||
| + | [[tau_t]] = 100. # in fs | ||
Revision as of 13:09, 6 November 2023
thermostat_groupID sets the group of atoms for which the thermostat will act during the molecular dynamics simulation.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | Any valid group ID | all (for all atoms) | thermostat, t_end, optimize_groupID, make_group
|
Example
thermostat = "berendsen" thermostat_group_ID = all t_beg = 300. # in K t_end = 300. # in K tau_t = 100. # in fs
