Hi,
I'm running modeller 8v0, and am trying to model 2 different proteins on the same template. For some reason, for one of the alignments (#1), the only output being produced is the .D* and .V* files - the models aren't being generated (and the D* and V* files are being produced quite quickly). For alignment #2, I'm getting the models out so that isn't a problem.
Any help would be appreciated...the same commands are being used for both alignments, which i've shown below..
Gerald
------------ script command:
def my_model(_alnfile, _knowns, _sequence): log.verbose() #request verbose output
env = environ() #create a new MODELLER environment to build model
env.io.atom_files_directory = './:../pdb/'
a = automodel (env, alnfile = _alnfile, knowns = _knowns, sequence = _sequence) a.starting_model = 1 a.ending_model = 50 a.final_malign3d = True a.md_level = refine.slow
a.make()
----------- alignment #1: >P1;1PVM structureX:1PVM:FIRST:A:LAST :B:.:.: 0.00: 0.00 KIMNSNFKTVNWN-TTVFDAVKIMNENH----LYGLVVK--D---DNGN----DVGLLSE RSIIKRFIPRNKKPDEV------------------------------------------- ------------------------------------------------------------ -----------------------------------PIRLVMRKPIPKVKSDYDVKDVAAY LSENGLERCAVVDDPGRVVGIVTLTDLSRYLS/ KIMNSNFKTVNWN-TTVFDAVKIMNENH----LYGLVVK--D---DNGN----DVGLLSE RSIIKRFIPRNKKPDEV------------------------------------------- ------------------------------------------------------------ -----------------------------------PIRLVMRKPIPKVKSDYDVKDVAAY LSENGLERCAVVDDPGRVVGIVTLTDLSRYLS * >P1;a1 sequence:: : : : :::-1.00:-1.00 DIMVRDVPHVALS-CTFRDLRLALHRTK--GRMLALVES--P---ESMI----LLGSIER SQVVALLGAQLSPARRRQHMQERRATQTSPLSDQEGPPSPEASVCFQVNTEDSAFPAARG ETHKPLKPALKRGPSVTRNLGESPTGSAESAGIALRSLFCGSPPPEAASEKLESCEKRKL KRVRISLASDADLEGEMSPEEILEWEEQQLDEPVNFSDCKIDPAPFQLVERTSLHKTHTI FSLLGVDHAYVT-SIGRLIGIVTLKELRKAIE/ DIMVRDVPHVALS-CTFRDLRLALHRTK--GRMLALVES--P---ESMI----LLGSIER SQVVALLGAQLSPARRRQHMQERRATQTSPLSDQEGPPSPEASVCFQVNTEDSAFPAARG ETHKPLKPALKRGPSVTRNLGESPTGSAESAGIALRSLFCGSPPPEAASEKLESCEKRKL KRVRISLASDADLEGEMSPEEILEWEEQQLDEPVNFSDCKIDPAPFQLVERTSLHKTHTI FSLLGVDHAYVT-SIGRLIGIVTLKELRKAIE *
------------------------------ Alignment #2:
>P1;1PVM structureX:1PVM:FIRST:A:LAST :B:.:.: 0.00: 0.00 KIMNSNFKTVNWN-TTVFDAVKIMNENH----LYGLVVK--D---DNGN----DVGLLSE RSIIKRFIPRNKKPDEV------------------------------------------- ------------------------------------------------------------ -----------------------------------PIRLVMRKPIPKVKSDYDVKDVAAY LSENGLERCAVVDDPGRVVGIVTLTDLSRYLS/ KIMNSNFKTVNWN-TTVFDAVKIMNENH----LYGLVVK--D---DNGN----DVGLLSE RSIIKRFIPRNKKPDEV------------------------------------------- ------------------------------------------------------------ -----------------------------------PIRLVMRKPIPKVKSDYDVKDVAAY LSENGLERCAVVDDPGRVVGIVTLTDLSRYLS * >P1;a2 sequence:: : : : :::-1.00:-1.00 RRNDPLLTVLTQDSMTVEDVETIISETT--YSGFPVVVS--R---ESQR----LVGFVLR RDLIISIENARKKQDGVV------------------------------------------ ------------------------------------------------------------ -------------STSIIYFTEHSPPLPPYTPPTLKLRNILDLSPFTVTDLTPMEIVVDI FRKLGLRQCLVT-HNGRLLGIITKKDVLKHIA/ RRNDPLLTVLTQDSMTVEDVETIISETT--YSGFPVVVS--R---ESQR----LVGFVLR RDLIISIENARKKQDGVV------------------------------------------ ------------------------------------------------------------ -------------STSIIYFTEHSPPLPPYTPPTLKLRNILDLSPFTVTDLTPMEIVVDI FRKLGLRQCLVT-HNGRLLGIITKKDVLKHIA *
gerald.quon@utoronto.ca wrote: > I'm running modeller 8v0, and am trying to model 2 different proteins on the > same template. For some reason, for one of the alignments (#1), the only output > being produced is the .D* and .V* files - the models aren't being generated (and > the D* and V* files are being produced quite quickly). > For alignment #2, I'm getting the models out so that isn't a problem. > > Any help would be appreciated...the same commands are being used for both > alignments, which i've shown below..
There is probably something very wrong with the geometry of your starting model. Each optimization is being aborted because the molpdf exceeds automodel.max_molpdf (see http://salilab.org/modeller/manual/node43.html). You could just increase max_molpdf, but if the initial model is very bad, that might not help.
Modeller should list these errors at the end of the run (assuming it doesn't fall over during final_malign3d), and you can see from the .D* files that the energy is crazy, but it would also be nice to get an error message in the log at the moment the error happens. This will be rolled into the next release - or you can use the simple patch below:
--- modlib/modeller/automodel/automodel.py +++ modlib/modeller/automodel/automodel.py @@ -290,9 +290,10 @@ trace_output=self.trace_output) self.write_int(step + 1, num) if molpdf > self.max_molpdf: - raise ModellerError, \ - "Obj. func. (%.3f) exceeded max_molpdf (%.3f) " \ + err = "Obj. func. (%.3f) exceeded max_molpdf (%.3f) " \ % (molpdf, self.max_molpdf) + print "single_mod_E> " + err + raise ModellerError, err self.schedule.step = len(self.schedule) self.refine()
Ben Webb, Modeller Caretaker
Maybe Modeller won't even be necessary for this task, but, anyway, someone can point a simpler solution: how can I generate a PDB for a small DNA double helix (something like 10-15 base pairs)?
Lucas
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If you want to model DNA without worrying about restraints with protein or something else, Modeller is not the best tool to use. Take your pick from the links below:
http://rutchem.rutgers.edu/~xiangjun/3DNA/ http://www.t10.lanl.gov/namot/ http://www.scripps.edu/mb/case/casegr-sh-3.2.html http://www.homepage.montana.edu/~mdlakic/software.html
If molecules built end up being slightly irregular, there is a script to fix that assuming one has CNS:
http://www.dl.ac.uk/list-archive-public/ccp4bb/2005-01/msg00420.html
Hope this helps,
Mensur
At 07:28 PM 6/22/2005, you wrote: >Maybe Modeller won't even be necessary for this task, >but, anyway, someone can point a simpler solution: how >can I generate a PDB for a small DNA double helix >(something like 10-15 base pairs)? > >Lucas
========================================================================== | Mensur Dlakic, PhD | Tel: (406) 994-6576 | | Department of Microbiology | Fax: (406) 994-4926 | | Montana State University | | | 109 Lewis Hall, P.O. Box 173520 | http://myprofile.cos.com/mensur | | Bozeman, MT 59717-3520 | E-mail: mdlakic@montana.edu | ==========================================================================
participants (4)
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gerald.quon@utoronto.ca
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Lucas Bleicher
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Mensur Dlakic
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Modeller Caretaker