relax (molecular dynamics analysis)

Hi Mark, Welcome to the relax mailing lists! The problem you see could be due to a number of factors. Firstly, could you check if you have the compiled file present on your system: $ ls -alh /usr/local/relax/target_functions/relax_fit.so $ file ... [More] /usr/local/relax/target_functions/relax_fit.so If the file is there, then maybe you have a Python version problem. The C module was compiled using Python 2.7. Normally this will then work for Python 2.5, 2.6 and 2.7 but not Python >= 3.1 (I have a Linux set up, both 32 and 64-bit with all versions of Python from 1.0 to 3.4 that I regularly check this with). You can check this by running relax and typing: relax> import target_functions.relax_fit For example in Python 3, this gives the error: relax> import target_functions.relax_fit Traceback (most recent call last): File "<console>", line 1, in <module> ImportError: /data/relax/relax-trunk/target_functions/relax_fit.so: undefined symbol: Py_InitModule4_64 Maybe you will see something similar. In any ca [Less]

Hi. Try just write scons But this should only be for the source code. The packaged versions should already have the compiled C code in it. So this is weird. Can you run relax - d and post it here? Best Troels On 13 Nov 2014 22:34, "Maciejewski,Mark W." <markm-Hr+IzL1bVFc< at >public.gmane.org> wrote:

Hello, I have installed relax 3.2.3 on CentOS release 6.6. The program runs fine except for the error: "ImportError: relaxation curve fitting is unavailable, the corresponding C modules have not been compiled." I installed relax using the command: ... [More] scons install I have searched the archives and see that others have had similar problems, but cannot find a solution that works for me. Any suggestions on how to install or compile the C modules? Below is the output from "relax -info" Thanks, Mark [nmradmin< at >nmrbox_wisc ~]$ relax --info relax 3.2.3 Molecular dynamics by NMR data analysis Copyright (C) 2001-2006 Edward d'Auvergne Copyright (C) 2006-2014 the relax development team This is free software which you are welcome to modify and redistribute under the conditions of the GNU General Public License (GPL). This program, including all modules, is licensed under the GPL and [Less]

Follow-up Comment #23, bug #22730 (project relax): Thanks! I have started the program once again. I wonder, does Relax have a sample data of the known (short) protein to use as an example. So that it is possible to load and run these data within a ... [More] short time and later analyse the results, just to see how the program works? Regards, Olena _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?22730> _______________________________________________ Messaggio inviato con/da Gna! http://gna.org/ [Less]

Hi Olena, If you have a save state just before clicking on the 'Execute' button, simply load that state and click on 'Execute' once more. I have designed the auto-analysis to find all of the previously optimised results and continue from there. ... [More] You will have lost a little bit of the analysis between the last state.save user function call and the blackout. But most of it should be saved. If you don't have a save state, the set up the analysis exactly as you did previously, make sure the results directory is where the results are, and click on 'Execute'. Regards, Edward On 12 November 2014 18:09, anonymous <NO-REPLY.INVALID-ADDRESS-8nu/KwtRnEU< at >public.gmane.org> wrote: [Less]

Follow-up Comment #22, bug #22730 (project relax): Dear Edward, I have been running the analysis of the entire protein this time for more than two weeks from now. And we had a power blackout. How can I restart my calculatioins? What is the right ... [More] command? Olena _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?22730> _______________________________________________ Messaggio inviato con/da Gna! http://gna.org/ [Less]

Update of bug #21598 (project relax): Status: None => Postponed _______________________________________________________ Follow-up Comment #2: This is being postponed as no reasonable ... [More] solution can currently be found. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?21598> _______________________________________________ Message sent via/by Gna! http://gna.org/ [Less]

Hi Martin, I've been looking at old bug reports and was wondering if you still had interest in this PyMOL/MOLMOL macro issue? Would your problem be solved if we added the chain ID as an argument to the pymol.macro_create user function? If we added ... [More] software specific selections to the pymol and molmol user functions, then maybe these can be re-run after a model-free analysis finishes and macros including this additional selection information could be manually created. Such a solution essentially pushes the structure mapping problem back onto the user. What do you think? Cheers, Edward On 10 February 2014 08:48, Edward d'Auvergne <edward-kqII41Zox2pDPfheJLI6IQ< at >public.gmane.org> wrote: [Less]

Update of bug #21599 (project relax): Status: None => Postponed _______________________________________________________ Follow-up Comment #2: This task, rather than bug, has been postponed ... [More] until a future date (see the mention of v3 of CCPN at http://thread.gmane.org/gmane.science.nmr.relax.devel/4957/focus=5139). _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?21599> _______________________________________________ Message sent via/by Gna! http://gna.org/ [Less]

Update of bug #22540 (project relax): Status: None => Fixed Assigned to: None => bugman Open/Closed: Open ... [More] => Closed _______________________________________________________ Follow-up Comment #2: Closing this bug as the relax controller should now be fixed. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?22540> _______________________________________________ Message sent via/by Gna! http://gna.org/ [Less]