Skip to content

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

@PaulWAyers

Description

@PaulWAyers

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.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions