Handling early vs. late TS with NEB methods

Vasp transition state theory tools

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arosen
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Handling early vs. late TS with NEB methods

Post by arosen »

I will preface this by saying that I still need to do a bit of reading about the NEB method, so I apologize in advance if this is incompatible with the underlying methodology of the technique.

Is it possible to use the NEB method as implemented in VTSTTools to weight one side of the MEP more than the other. For instance, if I anticipate that the TS is going to be closer to the reactant along the reaction coordinate, my naive assumption would be that the images toward the product side are less important. With this naive viewpoint, it would then make sense not to have a set of evenly spaced, linearly interpolated images but rather more images toward the reactant side. Is this possible, and if so, how would one go about it? Could I just generate a higher number of images and then remove some (but not all) that are closer to the product side, or would this not make sense?
graeme
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Re: Handling early vs. late TS with NEB methods

Post by graeme »

No, that is not possible in the vtstcode. AT one point we did play around with a variable spring based upon the energy to give more resolution at higher energy, but it didn't really make a significant difference when you use the climbing image method to converge directly to the saddle.
arosen
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Joined: Sat Oct 14, 2017 4:30 am

Re: Handling early vs. late TS with NEB methods

Post by arosen »

I see. Thanks for the reply!
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