Kremer-Grest melts prepared as described in "Facile equilibration of well-entangled semiflexible bead-spring polymer melts" [J. D. Dietz and R. S. Hoy, J. Chem. Phys. v. 156, article 014103 (2022)]


All these melts have monomer density rho = 0.85 and were prepared at a temperature kBT = 1 in Lennard-Jones units.

Note that the atom ids in the equilibrated states have been reordered so that they correspond to the final chain IDs [i.e. chain 1 has atom IDs 1-N, chain 2 has atom IDs (N+1)-2N, etc.] using this C++ code.

Chain Stiffness κ/ε
0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
4.5
5.0
5.5
Chain Length N
400
400
400
400
400
400
400
400
400
400
400
400
LAMMPS Equilibration Script
DBHequilscript-N400-kbend0.0.gz
DBHequilscript-N400-kbend0.5.gz
DBHequilscript-N400-kbend1.0.gz
DBHequilscript-N400-kbend1.5.gz
DBHequilscript-N400-kbend2.0.gz
DBHequilscript-N400-kbend2.5.gz
DBHequilscript-N400-kbend3.0.gz
DBHequilscript-N400-kbend3.5.gz
DBHequilscript-N400-kbend4.0.gz
DBHequilscript-N400-kbend4.5.gz
DBHequilscript-N400-kbend5.0.gz
DBHequilscript-N400-kbend5.5.gz
Equilibrated State (LAMMPS data file)
EquilibratedFinalState-N400-kbend0.0.gz
EquilibratedFinalState-N400-kbend0.5.gz
EquilibratedFinalState-N400-kbend1.0.gz
EquilibratedFinalState-N400-kbend1.5.gz
EquilibratedFinalState-N400-kbend2.0.gz
EquilibratedFinalState-N400-kbend2.5.gz
EquilibratedFinalState-N400-kbend3.0.gz
EquilibratedFinalState-N400-kbend3.5.gz
EquilibratedFinalState-N400-kbend4.0.gz
EquilibratedFinalState-N400-kbend4.5.gz
EquilibratedFinalState-N400-kbend5.0.gz
EquilibratedFinalState-N400-kbend5.5.gz