Enable RDF calculation by residue/molecule #656
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added 11 commits
December 21, 2018 12:17
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I am very new to Github. How to get the code of radial? |
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Either clone or download the GIT repository (both available via the green button on the main page. Then compile the code. |
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Adds 4 new options to the
radialcommand:In each case, the atoms used are only the atoms actually selected by the original mask. If only on byresX or bymolX option is specified, the other mask defaults to by atom. So for example:
Will calculate the RDF of all water oxygens to the center of mass of each TRP residue. The new modes are OpenMP-enabled like the rest of
radial. However they are not currently compatible withcenterXornointramol.Adds two new tests. This effectively addresses #645.