Linear homopolymer¶

Script: examples/topology/01_linear.py

A path of identical units is the simplest topology: {[#EO]|10} is ten EO sites, each bonded to the next.

import molpy as mp
from eo_kit import library  # examples/topology/

sites = mp.io.cgsmiles.CgSmilesIr("{[#EO]|10}").to_coarsegrain()
chain = mp.builder.Assembler(library(), mp.builder.GrowthPlacer()).assemble(sites, mp.Atomistic)

Check: 10 units (frag_id 0…9), 72 atoms (7 per unit plus the two end hydrogens), 71 bonds, 2 open ports at the ends.

cd examples && python topology/01_linear.py

See also¶

• Block / sequence — different units on a path
• Section index