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. 2023 Jun 8;63(12):3761–3771. doi: 10.1021/acs.jcim.3c00081

Table 1. Comparison of Polymer Model Building Software Packagesa.

    PySoftK RadonPy stk PSP CHARMM-GUI
Polymer building          
Topology            
  Linear Y Y Y Y Y
  Branched Y N N N N
  Ring Y N N Y N
Composition            
  Homopolymer Y Y Y Y Y
  Block copolymers Y Y Y N Y
  Alternating Y Y Y N Y
  Random Y Y Y N Y
             
High throughput calculations          
Polymer generation Y Y Y N N
Data management tools Y N Y N N
             
Structure optimization Semiempirical or ab initio ab initio — classical FF classical FF
             
Simulation cell generation N Y N Nb Y
             
Automatic FF assignment — GAFF2 — OPLSc and GAFF2 CHARMM
a

Several key functionalities for generating polymer systems for classical simulations are summarized in this table for PySoftK, RadonPy,49 stk,50 Polymer Structure Predictor (PSP),34 and the CHARMM-GUI Polymer Builder.51

b

Uses PACKMOL.52

c

Calls LigParGen37 so is restricted to 200 atoms.