HIGHLIGHTS
- What: In the present contribution, the authors describe the results obtained by interfacing the software for landscape exploration with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).59 LAMMPS has implementations for many interatomic, many-body, machine_learning, and coarsegrained potentials, and it offers the flexibility to develop and extend these potentials for molecular modeling . Although the main aim is to study oligomers containing hundreds of monomers, the authors begin by exploring the landscape of monomers, dimers, and decamers to benchmark the parameters required for the basin-hopping moves and geometry optimization (Sec II). This study builds . . .
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