A collection of utility scripts for easing the setup of Molecular Mechanics simulations on chemical systems
When I started working with LAMMPS, I noticed I needed some way to generate parameters for new molecules which are only marginally described in the literature. I also needed to account for the numerous combinations of internal coordinates describing a molecular system. I could have used utilities like PackMol and/or MolTemplate, but neither actually help when you need to create and derive force field parameters from (little more than) scratch.