Showing 2 open source projects for "high performance computing"

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    datasw

    datasw

    datasw, a tool for rapid processing of HPLC-SAXS data.

    Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. ...
    Downloads: 0 This Week
    Last Update:
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  • 2

    psicode

    An open-source quantum chemistry program package

    PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models.
    Downloads: 1 This Week
    Last Update:
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