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It would be useful to have some way to instruct PDBReporter to only write a desired subset of the System to the PDB file. The most common case would be to simply omit solvent residues in an explicitly solvated simulation, since this can create enormous PDB files very quickly. If there was a simple way to implement more complex functionality (specifying arbitrary atoms or residues) this would be more flexible, but even just the option to exclude solvent would be helpful to new users. |
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