Polymer structure generation
Prepare polymer chains from repeat units and explicit connectivity for modeling.
Specify the chain
Choose a repeat unit and connection sites. Start with a small degree of polymerization for a linear example and check repeat count before generating a larger chain.
Inspect the output
Check end groups, connection bonds, coordinates and atom count. A repeat-unit string alone does not uniquely define a branched or crosslinked network.
Prepare for simulation
When a workflow supplies topology files, compare the atom order, force field and total charge with the generated coordinates before using them in MD.
Example input or output
Linear example / 线形示例: [*]CC[*], 3 repeat units / 聚合度 3