Each folder also contains instructions on how to the preequilibrated organic solvent boxes and droplets were generated, their dimensions, density and total number of atoms.
This repository contains custom preequilibrated organic solvent boxes and droplets based on the Amber software. The currently available organic solvents are:
- 🧪 Acetonitrile - A colorless liquid commonly used as a solvent in chemistry.
- 🟪 Benzene - A clear, colorless liquid with a sweet smell. It is a common solvent and a known carcinogen.
- 🔮 Cyclohexane - A colorless, flammable liquid commonly used as an industrial solvent.
More information about each organic solvent can be found in their separate directories.
This README provides an overview of the organic solvent boxes and droplets available in this repository. The solvents are provided as preequilibrated boxes and droplets compatible with the Amber molecular dynamics software. This allows them to be easily used in simulations.