Author Topic: How does the constraints work when performing NEB?  (Read 3392 times)

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Offline wot19920302

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How does the constraints work when performing NEB?
« on: August 19, 2018, 18:24 »
Dear Quantumwise staffs
           Can I perform NEB for some atoms while fix the other atoms in a system (ATK 2015)? I noitce that there is a option named Constraints in NEB block but I don't understand how does it work. As we know, when performing NEB, the optimized initial geometry and the final geometry should be given in NEB block in VNL. Obviously, there a few differences in positions of atoms between the initial and the final structures.  How does ATK process transistion of atoms which are added to tag of Constraints-Fixed from the initial to the final structure?
            Beset wishes     

Offline Ulrik G. Vej-Hansen

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Re: How does the constraints work when performing NEB?
« Reply #1 on: August 23, 2018, 09:28 »
If you wish to fix atoms during the NEB, they should also be fixed during the optimization of the initial and final structures, to ensure consistency.