Analysis of protein MD trajectories or conformational ensembles in terms of DEER of PRE spin-label distances
copied from cf-staging / rotamerconvolvemdThis 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.
