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Technical Report: SPIDAL Summer REU 2018 Dihedral Analysis in MDAnalysis

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journal contribution
posted on 10.08.2018, 20:30 by Henry Mull, Oliver Beckstein

MDAnalysis is an open source Python-based library that is used to quickly and interactively analyze molecular dynamic simulations. Using functions already with, a new analysis module for analyzing dihedral angles, particularly ϕ, ψ, χ1 and χ2, can be made which will calculate all of the dihedral angles of interest, for each time step of the trajectory. This can significantly increase the speed and ease with which dihedral angles are characterized and studied.


National Science Foundation ACI-1443054