camm / sassena

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
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adding some more examples for xml files #14

Closed thamnos closed 7 years ago

thamnos commented 7 years ago

I've switched the indentation in the xml files from tab to space Also, I've added 4 more files to the examples: new file: n_dyn_coh.xml -- neutron scattering, dynamics (fqt), coherent scattering factors new file: n_dyn_inc.xml -- neutron scattering, dynamics (fqt), incoherent scattering factors new file: n_str_coh.xml -- neutron scattering, structure (fq), coherent scattering factors new file: x_str_coh.xml -- x-ray scattering, structure (fq), coherent scattering factors The options (autocorrelate vs square, 100/1000 vectors) are what I understood as recommended values in the sassena publication (Table 2).