#packmol

I was able to do a longer time scale simulation of this system. There are still some problems and things I need to figure out, but here is the video showing the trajectory, with the input file at the end
#chemsky #compchem #aimnet2 #packmol #orca

youtu.be/JocFvLFY_Kk

New video, on using Packmol to generate a solvent box around a solute. Making an interface as well as a mixture of solvents.

#compchem #chemsky #packmol

youtu.be/U94Nz1IAzUk

@openforcefield.org is used to parameterize the polymer system, which can be then exported to your preferred simulation engine.🤖 Box packing is done via #packmol or #polyply 📦