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June 17, 2011 at 8:06 pm
#5781
Anonymous
Briefly, you need to run molfile_to_params in the same fashion you already have, except your input needs to be the whole residue (N/CA/C/O of backbone, sidechain, and then ligand).
This thread covers a lot more of the details, including a link to a tarball with patches to the code you’ll need: http://www.rosettacommons.org/content/some-application-troubles-when-using-resfile-flag#comment-2626