[DFTB-Plus-User] MovedAtoms option

Ezgi Erdogan ezgierdo at gmail.com
Fri Jul 24 12:37:12 CEST 2009


Dear Users,
I
 would like to understand clearly the option MovedAtoms.
Lets assume that we have a geometry with 16 atoms of one type atom. Also,
geometry is ordered like

13      9       5     1
14    10       6     2
15    11       7     3
16    12       8     4

If I want to fixed the atoms in 1,2,3,4 and 13,14,15,16; what should be my
MovedAtoms= Range { x }

Thank you for your interest,

Ezgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20090724/d3aec4ce/attachment-0001.htm 


More information about the DFTB-Plus-User mailing list