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From Mantis: 0000008: Explicit hydrogens and documentation for molfile_to_params.py #11

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everyday847 opened this issue Aug 7, 2017 · 0 comments

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@everyday847
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The documentation does not point out that the molfile which is the input to molfile_to_params.py must already contain explicit hydrogens. (Unlike standard PDB inputs to Rosetta, which can be provided as heavy-atom only.)

Not having hydrogens on the input molfile means that the energies and binding positions in fullatom mode with the thus-generated params file will not be correct.

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