Difference between revisions of "Optimize groupID"
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(Created page with "<code>optimize_groupID</code> sets the group of atoms for which the optimization by Velocity-Verlet algorithm will be performed during the simulation. === Summary === {| clas...") |
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| − | <code>optimize_groupID</code> sets the group of atoms for which the optimization by Velocity | + | <code>optimize_groupID</code> sets the group of atoms for which the optimization by Velocity Verlet molecular dynamics algorithm will be performed during the simulation. |
=== Summary === | === Summary === | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |+ Summary for <code> | + | |+ Summary for <code>optimize_groupID</code> keyword |
! style="text-align:left;"| Required/optional | ! style="text-align:left;"| Required/optional | ||
! style="text-align:left;"| Type | ! style="text-align:left;"| Type | ||
| Line 14: | Line 14: | ||
| Any valid group ID | | Any valid group ID | ||
| all (for all atoms) | | all (for all atoms) | ||
| − | | <code>[[thermostat_groupID]]</code>, <>[[eel_groupID]]</code>, <code>[[make_group]]</code> | + | | <code>[[optimize]]</code><code>[[thermostat_groupID]]</code>, <code>[[eel_groupID]]</code>, <code>[[make_group]]</code> |
|} | |} | ||
Latest revision as of 13:29, 6 November 2023
optimize_groupID sets the group of atoms for which the optimization by Velocity Verlet molecular dynamics 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
