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I worked on a tool to integrate with Foyer that would visually show if an atomtype was missing. It would use py3dmol to show which atoms were missing by coloring them differently. See the attached figure. I want to integrate this into GMSO and also visualize missing angles, dihedrals, bonds etc. Might make the most sense to utilize networkx objects since they're already being used to store connection information, and would be simple to pull information from and figure out where you need to update your forcefield file.
The text was updated successfully, but these errors were encountered:
I worked on a tool to integrate with Foyer that would visually show if an atomtype was missing. It would use py3dmol to show which atoms were missing by coloring them differently. See the attached figure. I want to integrate this into GMSO and also visualize missing angles, dihedrals, bonds etc. Might make the most sense to utilize networkx objects since they're already being used to store connection information, and would be simple to pull information from and figure out where you need to update your forcefield file.
The text was updated successfully, but these errors were encountered: