End-to-End Distance [1]

../_images/07e2e.png

The end-to-end distance measures the distance between the first and last backbone atoms of each connected subgraph (after removing 1-order nodes).

Command line

-e2e
--endToEndDistance
Calculate end-to-end distances. Optionally provide an output filename.
Default: endToEndDistances.csv

Example

MakroLyzer -xyz polymer.xyz -e2e

Output

Each row starts with the frame index followed by one distance per subgraph. The number of distance columns depends on the number of connected subgraphs.