pair energies across interface

[Anonymous]

Hi,

How to generate the table “Pair energies across interface” in the output pdb file?

Thanks,
Irini

[Anonymous]

Is this a behavior you’ve seen before and want to duplicate, or a request for something new? If you saw it before, was it in Rosetta2 or Rosetta3?

I’m not aware of any such table in Rosetta3. InterfaceAnalyzer will do some interface analysis, but does not treat the fa_pair term specifically, nor does it report residue pair energies (I’m not sure what type of pair you refer to).

[Anonymous]

The (mostly undocumented) ScoreCutoffFilter in RosettaScripts may do something like what you want. If you set the “report_residue_pair_energies” option, it should give a table of residue interaction energies in the log output. I don’t think it filters on interface, though, so you may have to do a bit of post-processing to pull out that information specifically.

[Duran87]

rmoretti , thank you for the link!
i actually did learn a lot of new stuff that is going to come in handy

[Anonymous]

You mean to set the “report_residue_pair_energies” option in the flags file?

[Anonymous]

Sorry, I meant put “report_residue_pair_energies=1” in the ScoreCutoffFilter tag in the RosettaScripts XML file. Something like (untested):

See http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/RosettaScripts_Documentation.html for more documentation on how to use RosettaScripts.

[Author]

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