Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"

In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers ( P(MMA-co-EA) and P(MMA-co-nBA)) found in acrylic paints. The simulations are performed with Gromacs 2019.4 software. Polymers are modeled using the General Amber Force Field (GAFF). For the homopolymers, we have also simulations performed with modified Optimized Potentials for Liquid Simulations force field (OPLS) based on our earlier work.
Different types of files are included: topology files (top, tpr), trajectory files (xtc), coordinate files (gro), energy files (edr). All files are categorized into sub folders depending on type of polymer (homopolymer or copolymer), system components (VOCs or water), force field (gaff or opls), cooling simulation (from 600 K to 100 K) or temperature (100,150,...,600K) for further equilibration. The trajectories proceed in the order eq.xtc, eq2.xtc, eq3.xtc, and so on.