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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.
The text was updated successfully, but these errors were encountered:
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 andChemtools
can analyze said trajectories, the goals would be met.Expected Result: Interface to ChemTools. This should be achieved through
iodata
.The text was updated successfully, but these errors were encountered: