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lines changed Original file line number Diff line number Diff line change @@ -50,6 +50,15 @@ plot that correspond to the TM segments of the protein (figures 7-10). Your
5050protein can be added to ``basicrta/basicrta/data/tm_dict.txt `` in the same
5151format as the existing proteins.
5252
53+ Optional parameters ``--gskip `` and ``--burnin `` can be used to control the
54+ Gibbs sampler processing. The ``--gskip `` parameter specifies the skip interval
55+ for decorrelated samples (default: 1000), while ``--burnin `` sets the number
56+ of initial samples to discard during equilibration (default: 10000). The
57+ default values are taken from the `research paper <https://doi.org/10.1021/acs.jctc.4c01522 >`_. ::
58+
59+ python -m basicrta.cluster --niter 110000 --nproc 3 --cutoff 7.0 --prot b2ar \
60+ --gskip 1000 --burnin 10000
61+
5362``basicrta.cluster `` will process the Gibbs samplers, compute :math: `\tau ` for
5463each residue, plot :math: `\tau ` vs resid, and write the data to ``tausout.npy ``
5564(see next section). If a structure is passed to the script, the b-factors of the
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