yqshao/binaryil repository overview

⁠MD simulation for binary IL mixtures

This repo contains the environments and workflows for running simulation for the binary IL mixture systems (IL).

⁠Environment & workflow

• All workflows are written in NextFlow, environments for different steps are prepared as Docker images.
• Inputs are generated with moltemplate and packmol, a docker image containing the env can be found on DockerHub⁠
• MD simulation are done with LAMMPS, and the official docker image (7Aug2019⁠]
• Analysis (none yet) is done with tame, and the official docker image (latest⁠)

⁠References

⁠Code

• Nextflow: home page⁠
• Packmol: home page⁠, papers⁠
• Moltemplate: home page⁠, paper⁠

⁠FF parameters

• OPLS-AA scaled charge paper⁠