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P-NEB

Publisher: OneAngstrom

Updated: May 09, 2020


Latest versions

Windows: 0.11.1 on SAMSON 0.12.0

Linux: 0.11.1 on SAMSON 0.12.0

Mac: 0.11.1 on SAMSON 0.12.0

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P-NEB

Publisher: OneAngstrom

Updated: May 09, 2020


Latest versions:

- Windows: 0.11.1 on SAMSON 0.12.0

- Linux: 0.11.1 on SAMSON 0.12.0

- Mac: 0.11.1 on SAMSON 0.12.0

Use a parallel implementation of the nudged elastic band (NEB) method to find saddle points and minimum-energy paths.

This app is a parallel implementation of the nudged elastic band method. The implementation is based on the paper by Henkelman et al. (Henkelman, Graeme, Blas P. Uberuaga, and Hannes Jónsson. "A climbing image nudged elastic band method for finding saddle points and minimum energy paths." The Journal of chemical physics 113.22 (2000): 9901-9904.)