Difference between revisions of "Thermostat groupID"
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| Line 21: | Line 21: | ||
[[make_group]] = grp1 block 6 2.0 30.0 2.0 30.0 2.0 30.0 | [[make_group]] = grp1 block 6 2.0 30.0 2.0 30.0 2.0 30.0 | ||
[[thermostat]] = "berendsen" | [[thermostat]] = "berendsen" | ||
| − | [[ | + | [[thermostat_groupID]] = grp1 |
Latest revision as of 13:14, 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
make_group = grp1 block 6 2.0 30.0 2.0 30.0 2.0 30.0 thermostat = "berendsen" thermostat_groupID = grp1
