RotamerConvolveMD

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.

• Author: Philip W Fowler, Oliver Beckstein
• Year: 2013
• Licence: GNU Public Licence, version 2 (or higher)
• Copyright: © 2013 Philip W Fowler, Oliver Beckstein
• Citation: LS Stelzl, PW Fowler, MSP Sansom, O Beckstein. J Mol Biol 426 (2014), 735--751 doi:10.1016/j.jmb.2013.10.024 (see Ref 3)
• Source code: https://github.com/MDAnalysis/RotamerConvolveMD
• Packages: https://pypi.python.org/pypi/RotamerConvolveMD
• Documentation: https://www.mdanalysis.org/RotamerConvolveMD/index.html

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.