molly jl

We have hosted the application molly jl in order to run this application in our online workstations with Wine or directly.

Quick description about molly jl:

Much of science can be explained by the movement and interaction of molecules. Molecular dynamics (MD) is a computational technique used to explore these phenomena, from noble gases to biological macromolecules. Molly.jl is a pure Julia package for MD, and for the simulation of physical systems more broadly. The package is described in a talk at Enzyme Conference 2023 and an earlier talk at the JuliaMolSim minisymposium at JuliaCon 2022. Slides are also available for a tutorial in September 2023.

Features:

• Non-bonded interactions
• Bonded interactions
• Interface to allow definition of new interactions, simulators, thermostats, neighbor finders, loggers etc.
• Verlet, velocity Verlet, St�rmer-Verlet, flexible Langevin and Nos�-Hoover integrators
• Andersen, Berendsen and velocity rescaling thermostats
• Periodic, triclinic and infinite boundary conditions
• Flexible loggers to track arbitrary properties throughout simulations

Programming Language: Julia.
Categories: