how to make a combined PDB file?

Member Site Forums Rosetta 3 Rosetta 3 – General how to make a combined PDB file?

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    • #1547

        Sorry for this simple question. How to prepare a combined PDB file with two different PDB files? Thanks.

      • #8577

          Any text editor will do. You can also use PyMOL. File->Save Molecule

        • #8579

            I see. Do not need to do any other preparation? such as chopping the water out? Thanks for any hint.

          • #8580

              Any text editor will work for combining the files. I prefer emacs, but any simple editor like vi or gedit will work. Avoid trying to use a document editor like Word, it will add a bunch of formatting garbage to the file and give you trouble.

              In PyMOL, if you CTRL-select multiple objects in the “save molecule” dialog, then you can get it to output the separate molecules together.

              For Rosetta’s purposes, you do not HAVE to remove waters and ligands; you may instead pass the -ignore_unrecognized_res flag. Rosetta will then ignore the waters. I prefer to delete them.

              Do be wary that your combined PDBs need to have have different chain IDs – if they were both chain A before, make sure one of them becomes chain B. This is relatively easy in most text editors. I checked; pymol does NOT do this automatically.

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