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Interface to ChemTools #5

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PaulWAyers opened this issue Feb 26, 2022 · 0 comments
Open

Interface to ChemTools #5

PaulWAyers opened this issue Feb 26, 2022 · 0 comments

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@PaulWAyers
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We need to build an interface to ChemTools so that for structure along a reaction coordinate/trajectory, we can compute and visualize molecular reactivity.

This is probably primarily a ChemTools project, since if Gopt interfaces to iodata trajectories and Chemtools can analyze said trajectories, the goals would be met.

Expected Result: Interface to ChemTools. This should be achieved through iodata.

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