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Chain in Analysis... #26

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maxscheurer opened this issue Feb 18, 2017 · 1 comment
Closed

Chain in Analysis... #26

maxscheurer opened this issue Feb 18, 2017 · 1 comment
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Many MD programs rather use chains over segname (e.g. Gromacs).
That's why one should be able to use the chain ID for accumulation.
Could be tricky to implement, but if I did a good job in the biochemistry classes, it should be feasible.
@maxscheurer maxscheurer added this to the Beta version milestone Feb 18, 2017
@maxscheurer maxscheurer self-assigned this Feb 18, 2017
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MDAnalysis allows only segid selection, but this is provided by using the Gromacs topology tpr file. So I just changed the PSF/DCD labels in the GUI to Topology/Trajectory. Internally, the names are still psf/dcd and I'd rather not change that at the moment to keep everything in the code sane...

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