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Link to external visualizer for molecular structures (ChimeraX/SEQCROW) #4

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PaulWAyers opened this issue Feb 26, 2022 · 0 comments

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@PaulWAyers
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Currently, GOpt can output a series of chemically relevant numerical structures (e.g., structures along the intrinsic reaction coordinate; optimization trajectories), but there is no interface to visualize these structures or perform structural or chemical analysis of them. We should generate visualization scripts for ChimeraX (probably through SEQCROW), which can provide animations of reaction pathways and optimization trajectories.

Expected Results: Add functionality to GOpt to generate visualization scripts.

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