Wettability of soft PLGA surfaces predicted by experimentally-augmented atomistic models

The input molecular dynamics data are written in the LAMMPS language. These input data contain information on: (1) the molecular geometry; (2) the topology and force fields; (3) the simulation protocol for the polymer systems stabilization and droplet numerical experiments. The data are organized in the following subfolders: (1) lt_files which contains the .lt files used in Moltemplate to generate the initial configuration of PLGA and liquid systems; (2) plga_* which contain the .data, .in, .in.init, .in.settings, .in.run used il LAMMPS to perform the MD droplet simulations; (3) post which contains the MATLAB code used to evaluate the contact angle along the MD trajectory. The LAMMPS trajectory file should be saved according to the following data structure: ATOMS_id mol type q x y z vx vy vz where ATOMS_id indicates the atom identifier, mol the molecule identifier, type the atom type, q the electrostatic charge, x y and z the atom coordinates and vx vy and vz the components of the atom velocity