[phenixbb] MR_Rosetta prerefine

[Terwilliger, Thomas C]

Hi Heather,

Good point. No, at present you can't automatically name these files.  I will change that so that they have unique numbers.

All the best,
Tom T

________________________________________
From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Heather Condurso [condurso at bc.edu]
Sent: Thursday, November 01, 2012 8:46 AM
To: phenixbb at phenix-online.org
Subject: [phenixbb] MR_Rosetta prerefine

Dear all,

I am using mr_rosetta to run prerefinement of various starting models that all have pretty low sequence homology to my protein of interest (~15%).  I ran it using the simple script from the manual:

phenix.mr_rosetta \
  seq_file=seq.dat \
  search_models=coords1.pdb \
  run_prerefine=True \
  number_of_prerefine_models=1000

Its working fairly well, but obviously taking a long time to make 1000 models.  Is there a log or score file somewhere that lists all of the rosetta scores as it is running?  Right now all the pdb files in each different run have the format S_"original model name"__0001.pdb no matter what run it resulted from.  Is there a way to make it unique for example with the actual run number in place of 0001?  This makes it difficult to compare files in pymol.

Thanks,
Heather Condurso
UF-Department of Chemistry
condurso at ufl.edu
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