Saturation [1]

This modifier saturates polymer chain ends by adding terminal atoms. Terminal carboxylic carbon atoms receive OH groups and terminal amide nitrogens receive H.

Command line

-s

--saturation

Saturate chain ends.

Default: saturatedPolymers.xyz

Example

MakroLyzer -xyz polymer.xyz -s -saturatedPolymer.xyz

Output

An XYZ file containing the saturated structure. For trajectories, multiple output files are created with suffixes if files already exist.