Alanine Dipeptide Isomerization by Growing String and xtb

by eljost 6 years ago

GNU/Linux • xterm-256color • bash 2269 views

Finding of the transition state (TS) of he famous alanine dipeptide isomerization by means of growing string method and subsequent TS optimization in internal coordinates using xtb and pysisyphus.

https://asciinema.org/a/300731

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