How to use RotamerDump to access one and two-body energy tables?

[Anonymous]

Hi everyone,

I’ve been attempting to create one and two-body energy tables for a rotamer set over a number of residue positions. In doing so process, I’ve stumbled across src/protocols/RotamerDump/RotamerDumpMover.cc, which appears to do exactly what I’ve been trying to achieve. The issue is that I’ve been unable to access this feature.

I have attempted the following:
1) using the flags “-rotamerdump:one_body -rotamerdump:two_body -rotamerdump:annealer” from any of the design methods (eg. fixbb)
2) created RotamerDumpMoverCreator.hh and modified RotamerDumpMover.cc/hh files to access this feature from rosettascripts

Suggestions to help point me in the right direction would be greatly appreciated.

Cheers,
Mark

[Anonymous]

RotamerDump goes with an unreleased application by Sam DeLuca. I’ll make him aware of your interest; assuming he approves I’ll patch RotamerDump back to 3.4 for you.

Looking into the RotamerDump app itself…just replace PackRotamersMover in the fixbb app with RotamerDumpMover and it is very likely to work. This suggests to me that your RosettaScripts option ought to be working already.

[Anonymous]

This was written by a summer student several years ago. Sam says: “I’m totally fine with releasing this. It’s old code and might have rotted away, if he can’t get it to do what he wants I can help get things back to where they were. That executable will probably still work though. “

I’ve attached the executable. It will need minor tweaking to work in 3.4 (replacing devel init with protocols init primarily). You seem to know how to do that from your earlier post (most folks don’t know how to write Creators); if not I’ll do it for you, just let me know. You can put it next to fixbb.cc in the public apps folder and add it to apps.src.settings next to fixbb as well.

[Anonymous]

Hi,

Thanks for your quick responses, I greatly appreciated it. After updating RotamerDump with your suggestions and a few other items (basically just comparing fixbb.cc and RotamerDump.cc) things are running.

Once again thanks for your help!

Cheers,
Mark

[Author]

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