How to fix the bond length ?

Vasp transition state theory tools

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dwyuan
Posts: 21
Joined: Fri Jun 09, 2006 8:31 pm

How to fix the bond length ?

Post by dwyuan »

Dear all,

I want to calculate a reaction path with fixing bond length method.
How to do it in VASP code?

Thanks !
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graeme
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Joined: Tue Apr 26, 2005 4:25 am
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Post by graeme »

There is just no support for fixing bond lengths in vasp. You can only constrain the motion of atoms along the lattice vectors, through the selective dynamics flags in the poscar file.
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