Molecular dynamics simulations of Liquid crystalline elastomer

This dataset includes the input files for Molecular Dynamics (MD) simulations of liquid crystalline elastomers (LCE) in LAMMPS. The results are incorporated in the journal publication, "Nematic liquid crystalline elastomers are aeolotropic materials" in the Proceedings of the Royal Society A, 2021, authored by L. Angela Mihai, Haoran Wang, Johann Guilleminot, and Alain Goriely. The files of in.LCE_quench_for_phase_transition and restart.LCE_isotropic_500K are for the MD simulations of quenching isotropic LCE from 500K to 450K under an external field, during which the isotropic-nematic phase transition will happen. The file of restart.LCE_isotropic_500K includes the molecular topologies for a crosslinked LCE with 64 chains. The files of in.LCE_shear and restart.LCE_nematic_300K are for the MD simulations of shearing the nematic LCEs at 300K. restart.LCE_nematic_300K includes the molecular topologies for nematic LCE with 64 chains.