Vasp transition state theory tools
- Posts: 21
- Joined: Fri Jun 09, 2006 8:31 pm
I want to calculate a reaction path with fixing bond length method.
How to do it in VASP code?
- Site Admin
- Posts: 1998
- Joined: Tue Apr 26, 2005 4:25 am
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.