how to preserve a bond during MD/OPT

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Jan 28, 2022, 8:49:32 PM1/28/22

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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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Jan 29, 2022, 5:23:15 AM1/29/22

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Dear Geng

You can set a restraint through

The collective variable describing the bond you want to preserve has do be defined as a distance in

Regards

Marcella

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