Oliver Beckstein edited this page Jul 19, 2018 · 3 revisions

This package analyses molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments. The spin labels are fitted on trajectories and the spin label mobility is taken into account using a rotamer library.

This package contains the MTSL rotamer library R1A_298K provided by Gunnar Jeschke, which is published under the GPL with his permission.

Please see the RotamerConvolveMD documentation for details on installation, scientific background, and usage.

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GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
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