rotamerconvolvemd (conda): This package analyses molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments and spin-label to amide protin distances as probed in paramagnetic relaxation enhancement (PRE) experiments. The spin labels are fitted on trajectories and the spin label mobility is taken into account using a rotamer library.
Keywords: deer|electron-paramagnetic-resonance|mdanalysis|molecular-dynamics-simulation|pre|python|science