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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.