Setting individual restraints for various atoms
florian... at googlemail.com
Thu Apr 7 11:48:13 CEST 2016
Dear cp2k community,
I am new to cp2k and try to set up a QMMM system with the MM part gradually
restraint, starting totally flexible close to the QM region and getting
more and more stiff further away. So far I've just found the
CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE / RESTRAINT subsection, where
I can specify some harmonic force constant for some collective variable.
To restrain an atom I thought about the CP2K_INPUT /FORCE_EVAL / SUBSYS /
COLVAR / XYZ_DIAG subsection to specify the atom and its component. With
that it should be possible to assign individual restraints.
I thought about a setup like that:
Definition of the colvar
and definition of the restraint
Is this the right way to go? If so, then it should be defined for each
component of several hundred atoms. Is there an easier way to achieve this?
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