Optimize groupID
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optimize_groupID sets the group of atoms for which the optimization by Velocity-Verlet algorithm will be performed during the simulation.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | Any valid group ID | all (for all atoms) | optimizethermostat_groupID, eel_groupID, make_group
|
Example
make_group = grp1 block 6 2.0 30.0 2.0 30.0 2.0 30.0
optimize_groupID = grp1
