Multiple constraint type in a single run

Marco Caccin marco.... at
Thu Mar 5 15:43:49 UTC 2015

Dear all,

This message is to point out a missing feature which I just found out. Let 
me know if I'm wrong…
In an input file, the (non-repeatable) section MOTION / CONSTRAINT / 
FIXED_ATOMS only allows one specification of COMPONENTS_TO_FIX and LIST. It 
is therefore impossible to completely fix a set of atoms (e.g., boundaries 
of a system) and only one component of another set of atoms (e.g., the z 
component of some molecule approaching a surface).

Is there a know way to apply multiple constraints at the same time? If not, 
is it on an implementation to do list?



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