Build · module 04
Polymer builder
Define the chain: pick a polymer from the library or write a repeat unit, then set the architecture, sequence, composition, tacticity, linkage and end groups — and preview one chain in 3D.
Open it Top bar›Build
- You start with
- A polymer from the library, or a repeat unit as SMILES with two
*(head first). - You get
- One chain in the Studio, or the polymer handed to Polymer cell to grow a cell.
Step by step
Choose the repeat unit
Search the Library by name or SMILES; Rubbers filters elastomers. Or type a SMILES under Repeat units: the first
*is the head, the second the tail (for example*CC(*)c1ccccc1). Unit adds a second unit for a copolymer.Set the architecture
Linear (default), Branched, Star, Comb or Dendrimer, with arms, generations or branch probability. Network → goes to React.
Set the sequence and length
Homopolymer, alternating, block, random, gradient, pattern (for example
AAB) or random with exact composition. Degree of polymerisation 2–2000, and a name.Copolymers: set the composition
Give each unit a target % by moles or by weight; CAPS converts weights to mole fractions with the repeat-unit masses and shows each unit's count per chain. Use: random or Use: exact composition (every chain holds exactly those counts).
Stereo, linkage and ends
Atactic, isotactic or syndiotactic (or a dyad pattern); head-to-tail, head-to-head or random reversals; end groups such as hydrogen, methyl, phenyl or hydroxyl.
Build
Build in document builds one chain and opens it. Send to CAPS Grow takes the polymer to Polymer cell to grow a periodic cell. Save to your library keeps it for later.
The same without the Studio
Every Studio page calls the same core as the caps command and the caps Python package, so a step you clicked can be repeated in a script.
import caps
chain = caps.polymer("*CC(*)c1ccccc1", dp=20, chains=1, tacticity="syndiotactic")
chain.save("sps_chain.pdb")Where to go next
BuildPolymer cellGrow amorphous chains into a periodic cell at a target density, with the force field assigned when growth ends.
BuildBlendSeveral polymers grown together in one cell: mixed, as two slabs, or as a droplet.