Tools for Small Molecules, Antechamber, OpenMM, and more
copied from cf-staging / openmoltoolsThis set of tools allows users to automate various tasks related to simulating small molecules using various molecules dynamics techniques. It also contains several python tools for working with small molecules, packing boxes (python wrappers for packmol), and parameterizing small molecules. It also contains tools for creating OpenMM XML forcefield files for small molecules, although we currently focus on the use of AMBER prmtop and inpcrd files due to their widespread use.
