[CP2K-user] [CP2K:16526] Re: how to preserve a bond during MD/OPT

Marcella Iannuzzi marci.akira at gmail.com
Sat Jan 29 10:23:14 UTC 2022

Dear Geng
You can set a restraint through
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / CONSTRAINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html> / 
The collective variable describing the bond you want to preserve has do be 
defined as a distance in 
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / SUBSYS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS.html> / COLVAR 


On Saturday, January 29, 2022 at 2:49:32 AM UTC+1 Geng wrote:

> Dear CP2k users,
> I wonder how to add an external force field on selected pairs of atoms 
> (such as spring forces), so I can preserve the bond between atoms.?
> Thank you very much in advance.
> Best 
> Geng

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