Setting individual restraints for various atoms
florian... at googlemail.com
Mon Apr 11 11:01:32 UTC 2016
Hi again, I have an update to my post. So far I figured out, that
restraining atoms is quite easy:
The set up equals that for fixed atoms, just in addition a restraint
constant has to be defined.
LIST 1 ...
But looking at my trajectory I realized a strange movement of the
restrained region compared to the flexible and the totally fixed one. I
think that the restrained region is really restrained to the initial
position of those atoms, while the fixed and flexible part is
translating/rotating in space, which I think could be caused by the QM
region, which is fit into the QM cell, thus moving the rest (not the
restraint reference positions!) with it.
Is this behaviour correct or is it a bug?
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