A1Assemble! is a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. It allows the creation of a desired system of polymer chains from constituent monomers, packs the chains into a box according to the required concentration and returns all the files needed for simulation with GROMACS. Assemble! is developed in Python, and can be controlled both via terminal and a graphical user interface.
The software, manual and tutorial are available from GitHub


Dr Matteo Degiacomi see personal webpage
Dr Valentina Erastova

When using Assemble! in your work, please cite the following publication:

M. T. Degiacomi, V. Erastova, M. R. Wilson, Easy setup of molecular dynamics simulations of polymeric mixtures with Assemble!, Computer Physics Communications, Volume 202, 2016