Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 18, Issue 6, Pages 433-436Publisher
SPRINGER
DOI: 10.1007/s10822-004-4121-z
Keywords
essential dynamics; graphical user interface; interactive; molecular dynamics; principal component; analysis; visualization
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Essential dynamics (ED) is a useful method for analyzing trajectories generated by molecular dynamics (MD), but current tools are awkward to use, limiting the usefulness of the technique. This paper describes a new interactive graphical interface for visualization of ED results, including filtering a trajectory on an arbitrary set of eigenvectors and manipulation of a structure's projection along any eigenvector.
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