[DFTB-Plus-User] geometry constraints
toufik essakhri
tousak at hotmail.fr
Thu Feb 29 11:44:30 CET 2024
Dear all,
Is it possible to specify geometry constraints for a "big" number of atoms simultaneously?
We can see from the manual that geometry constraints is specified for each atom separately
Constraints = {
1 1 0 0
1 0 1 0
}
This command us used to allow atom 1 to move only along the z-axis
What if my geometry contains 200 atoms or more?
Regards,
Toufik
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