Hello everybody,

here is s script/subroutine which should allow to fix atoms which are in a set with the name "FixedAtoms".

Nevertheless, it has many short commings: So far I cannot unfix them. A script which would do this has to scan for the mdf-* line in a mdf file an rename it.

You cannot add atoms if some are already fixed. A possible solution might be:
• Rename fixed atoms set in the mdf file.
• Load the car file again.
• Merge the MDF_set and the FixedAtoms set.

I am quite sure that there are other situations.

Merry Christmas and a Happy New Year.

Carsten Menke