[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20240229/68c14e98/attachment.htm>


More information about the DFTB-Plus-User mailing list