exercises:common:neb
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exercises:common:neb [2022/09/08 15:48] – jglan | exercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan | ||
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====== Nudged elastic band====== | ====== Nudged elastic band====== | ||
- | This exercise is adopted from [[exercises:2019_uzh_acpc2: | + | Regtest see: |
+ | [[https:// | ||
+ | Manual see: | ||
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+ | [[https:// | ||
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+ | Reference: | ||
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+ | [[https:// | ||
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+ | [[https:// | ||
===== Introduction ===== | ===== Introduction ===== | ||
- | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include NEB, Dimer etc | + | Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include |
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exercises/common/neb.1662652094.txt.gz · Last modified: 2022/09/08 15:48 by jglan