- modeller_usage - salilab.org

Modeller 4 help!
by Nick Glover 02 Feb '98

02 Feb '98

Modeller users: As a neophyte, both to homology modeling and to the program Modeller-4, I am somewhat confused by the protocol to follow in order to generate a model of my target enzyme. I would be very grateful if the Modeller user community could help get me going! I have the sequence of my target, and five .pdb files of enzymes that belong to the same family, and share between 30 - 50% sequence similarity to the target. I want to get a 'good' model of the target - CPU time is not a problem, I would prefer to be thorough and get better results. Can anybody suggest the procedure I should follow, from the beginning! What file do I begin with? Do I write this myself? What is it called? How do I obtain an alignment file? MALIGN-3D? then CHECK_ALIGNMENT? Which script files should I run? mod model-default? How do I account for the error noted in the newsgroup archives? Any suggestions appreciated! Similarly, if anyone has modified the basic script files to good effect, I would appreciate a copy! Thanks in advance, Nick ---------- Nick Glover Department of Chemistry Simon Fraser University 8888 University Drive Burnaby, BC V5A 1S6 Canada

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O2 IRIX 6.3
by sali＠piano 28 Jan '98

28 Jan '98

The mod_iris4d executable works on our O2 IRIX 6.3. Andrej -- -- Andrej Sali, Assistant Professor The Rockefeller University, 1230 York Avenue, New York, NY 10021-6399 tel +1 212 327 7550; lab +1 212 327 7206 ; fax +1 212 327 7540 e-mail sali(a)rockvax.rockefeller.edu; http://salilab.org

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Re: Hydrogen problems with Modeller4
by Andrew Martin 26 Jan '98

26 Jan '98

> Dear Andrew and Brian! > > please replace BUILD_MODEL INITIALIZE_XYZ = off > to BUILD_MODEL INITIALIZE_XYZ = off, BUILD_METHOD = > 'INTERNAL_COORDINATES' > > in file $MODINSTALL/scripts/__generate_model.top ^^^^^^^ bin - not scripts > > and > SET TOPLIB = '${LIB}/top_allh.lib' > in your .top file. > > Happy landings! > > Yours, > > Azat > Excellent! That's certainly fixed it... But wouldn't this have been a problem affecting everybody using Modeller for straightforward homology modelling??? I haven't used the SET TOPLIB as I was not reading hydrogens, so it is taking the default SET TOPLIB = '${LIB}/top_heav.lib' I was seeing the problem with this. As far as I can see it's not really related to the hydrogens issue. My .top file was quite simply: INCLUDE SET ATOM_FILES_DIRECTORY = './:/data/pdb/' SET PDB_EXT = '.pdb' SET STARTING_MODEL = 1 SET ENDING_MODEL = 1 SET DEVIATION = 0 SET KNOWNS = 'xyz' SET HETATM_IO = off SET WATER_IO = off SET HYDROGEN_IO = off SET MD_LEVEL = 'refine1' SET ALIGNMENT_FORMAT = 'PIR' SET SEQUENCE = 'abc' SET ALNFILE = 'align.pir' CALL ROUTINE = 'model' Any thoughts??? Andrew ---------------------------------------------------------------------------- Dr. Andrew C.R. Martin University College London EMAIL: (Work) martin(a)biochem.ucl.ac.uk (Home) andrew(a)stagleys.demon.co.uk URL: http://www.biochem.ucl.ac.uk/~martin Tel: (Work) +44(0)171 419 3890 (Home) +44(0)1372 275775

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Re: Hydrogen problems with Modeller4
by Andrew Martin 23 Jan '98

23 Jan '98

I have had very similar problems with Modeller4: huge numbers of violations and gaps in the backbone even without hydrogens. However, my .top files (generated by my MINT program) contain the command SET HYDROGEN_IO=off I haven't had time to analyse exactly what's going on yet (for the moment I've gone back to Modeller3). I'll try to take another look in the next few days. I too have assumed I've been doing something stupid and have just downloaded Modeller4 again to try installing from scratch again. Andrew > What you did should work. Can you please email the input files to > azat(a)salilab.org, so that Azat can take a closer look. > > Thanks, Andrej > > > Brian Marsden wrote: > > > > I'm having a bit of a torrid time trying to get Modeller4 to cope with > > hydrogens. Here's the scenario: > > > > I have a template pdb file (directly from the Brookhaven PDB databank) > > which contains an NMR structure and therefore contains all hydrogens. > > Looking at the FAQ in Modeller's documentation I find that I probably > > need to add the following lines to get-model.top: > > > > SET HYDROGEN_IO=on > > SET TOPOLOGY_MODEL=1 > > SET TOPLIB = '${LIB}/top.lib' > > SET PARLIB = '${LIB}/par.lib' > > > > I then run Modeller in the usual way and end up with models with a huge > > number of violations, and whopping great big gaps in the backbone. > > ---------------------------------------------------------------------------- Dr. Andrew C.R. Martin University College London EMAIL: (Work) martin(a)biochem.ucl.ac.uk (Home) andrew(a)stagleys.demon.co.uk URL: http://www.biochem.ucl.ac.uk/~martin Tel: (Work) +44(0)171 419 3890 (Home) +44(0)1372 275775

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Hydrogen problems with Modeller4
by Brian Marsden 21 Jan '98

21 Jan '98

I'm having a bit of a torrid time trying to get Modeller4 to cope with hydrogens. Here's the scenario: I have a template pdb file (directly from the Brookhaven PDB databank) which contains an NMR structure and therefore contains all hydrogens. Looking at the FAQ in Modeller's documentation I find that I probably need to add the following lines to get-model.top: SET HYDROGEN_IO=on SET TOPOLOGY_MODEL=1 SET TOPLIB = '${LIB}/top.lib' SET PARLIB = '${LIB}/par.lib' I then run Modeller in the usual way and end up with models with a huge number of violations, and whopping great big gaps in the backbone. Strangely, if I strip the pdb file of all its hydrogens, remove the SET HYDROGEN_IO=on and put TOPOLOGY_MODEL to 3 everything is fine - a nice model is made, but, of course, without any hydrogens. I'm probably doing something daft - can anyone out there point me in the direction? Many thanks. Brian. --------------------------------------------------------------------- Brian Marsden marsden(a)bioch.ox.ac.uk Home: +44 1865 552696 OCMS, Oxford Fax: +44 1865 275253 Work: +44 1865 275720 ---------------------------------------------------------------------

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[Fwd: [Fwd: Segmentation Fault : Core Dumped]]
by Azat Badretdinov 21 Jan '98

21 Jan '98

-- - Dr. Azat Badretdinov - The Rockefeller Univ, Box 270 - 1230 York Ave, New York NY 10021, USA - Phone: (212) 327 7206 - Fax: (212) 327 7540 - E-mail: azat(a)salilab.org - WWW/URL: http://salilab.org/~azat

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[Fwd: [Fwd: Segmentation Fault : Core Dumped]]
by Azat Badretdinov 21 Jan '98

21 Jan '98

-- - Dr. Azat Badretdinov - The Rockefeller Univ, Box 270 - 1230 York Ave, New York NY 10021, USA - Phone: (212) 327 7206 - Fax: (212) 327 7540 - E-mail: azat(a)salilab.org - WWW/URL: http://salilab.org/~azat

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[Fwd: Segmentation Fault : Core Dumped]
by Azat Badretdinov 21 Jan '98

21 Jan '98

-- - Dr. Azat Badretdinov - The Rockefeller Univ, Box 270 - 1230 York Ave, New York NY 10021, USA - Phone: (212) 327 7206 - Fax: (212) 327 7540 - E-mail: azat(a)salilab.org - WWW/URL: http://salilab.org/~azat

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Libraries needed for MODELLER on SUN
by sali＠piano 21 Jan '98

21 Jan '98

Forwarded message:

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Re: error in running mod
by ymeyer＠univ-perp.fr 20 Jan '98

20 Jan '98

Dear Andrej Some weeks ago I sent to you a message on the difficulties I had to install Modeller4 on a sun spark 10 running solaris 2.6. First it was not clear for me which executable is the good one (Three are available for sun). Second I encountered error messages concerning libraries Now the programm works fine on my computer using mod_sol2f90-SOLARIS2.5.1.Z but to get this result it was necessary to install the following libraries: libsunmath.so.1 libF77.so.3 Those libraries are not part of solaris 2.6. I have purshased the first one from collegues which suggested that this library is furnished with the commercial sun C compiler. The second seems to be part of the commercial sun Fortran compiler. It would be a good idea to use the corresponding GNU libraries to compile the programm, or at least to indicate in the Readme that the two libraries are needed. Thank you very much for developping your excellent programm and for making it available. Yves ****************************************************************** * Yves MEYER * * * * Laboratoire de Physiologie et Biologie Moleculaire des Plantes * * Universite UMR CNRS 5545 * * 52, Av de Villeneuve * * (France) 66860 PERPIGNAN * * * * Email YMEYER(a)UNIV-PERP.FR * * Tel (33) (0)4 68 66 22 25 * * Fax (33) (0)4 68 66 84 99 * ****************************************************************** -- -- Andrej Sali, Assistant Professor The Rockefeller University, 1230 York Avenue, New York, NY 10021-6399 tel +1 212 327 7550; lab +1 212 327 7206 ; fax +1 212 327 7540 e-mail sali(a)rockvax.rockefeller.edu; http://salilab.org

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