Title: Building LAMMPS Input Structures by Monte Carlo Means

Presenter: Pieter in 't Veld

Affiliation: BASF SE

Abstract: I intend to present a ready-made solution capable of building input structures given their constitutive force fields. This solution has been integrated into a Monte Carlo package of my own design, carrying the name Enhanced Monte Carlo, or EMC for short. I will show the method's applicability to atomistic, united atom, coarse-grained, and colloidal problems by means of COMPASS, OPLSUA, Martini, DPD, and Hamaker force field examples for simulations ranging from ~20k up to 1M atoms or sites.