| 1 | | Decided to go with a variant of this suggestion, since it would be awkward to evaluate a selection on a model that doesn't yet exist (e.g. a PSF+DCD combo). Instead, you can specify an "omit" keyword that takes one or more structure categories (main, ligand, ions, solvent, other) to omit from the trajectory reading (which is easy to evaluate once one frame has been read). |
| | 1 | Decided to go with a variant of this suggestion, since it would be awkward to evaluate a selection on a model that doesn't yet exist (e.g. a PSF+DCD combo). Instead, you can specify an "omit" keyword that takes one or more structure categories (main, ligand, ions, solvent) to omit from the trajectory reading (which is easy to evaluate once one frame has been read). |
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