Welcome to the relax Wiki.
| The community-run support site for relax, a program for the study of molecular dynamics using experimental NMR data.
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Setting up relax on Beagle2
See
- http://thread.gmane.org/gmane.science.nmr.relax.user/1821
- http://beagle.ci.uchicago.edu/using-beagle/
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We got the modelfree analysis running on the Cray computer with a bunch of help from the staff there.
We basically called in the correct versions of python, scipy, numpy and mpi4py and also implemented a virtual environment to run the relax program in.
We believe that the virtualenv is necessary because of the architecture of the Cray, and might not be needed for a small cluster.
Below is the commands we used to do this, and the submission script that we have to use for our queue. The specific paths to the modules will be spcific to your system, of course.
We run the local_tm script first, then sphere, prolate, oblate and ellipsoid in ..→
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Random screenshots
The analysis selection wizard
Steady-state NOE analysis
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