LAMMPS model for coarse grained PMMA
CG_PMMA_M100_150_chain.data - PMMA with CG beads generated using self-avoiding random walk algorithm. The system consists of 150 chain, each having 100 monomers.
More details about the CG parameters can be found - Hsu, David D., et al. "Systematic method for thermomechanically consistent coarse-graining: a universal model for methacrylate-based polymers." Journal of chemical theory and computation 10.6 (2014): 2514-2527.
The equlibration of the CG PMMA is done through three steps.
- generation.in - Initially a soft potential is turned on to remove any kind of overlapping. After that consecutive NPT ensembles are used to equilibrate the density of the system at high pressure and tmeperature.
- equilibrium_restart.in - Multiple long NVT cycles with truncated LJ potential are used to extend polymer chains.
- equilibrium_restart_1.in - Multiple long NVT cycles with full LJ potential are used to extend polymer chains.
Note - MSID of the polymer chains are used to establish adequate equilibration.
More details about the process can be found - Wu, Zhenghao, Subhadeep Pal, and Sinan Keten. "Implicit Chain Particle Model for Polymer-Grafted Nanoparticles." Macromolecules 56.9 (2023): 3259-3271.
Auhl, Rolf, et al. "Equilibration of long chain polymer melts in computer simulations." The Journal of chemical physics 119.24 (2003): 12718-12728.