Assemble! is a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. It allows the creation of the 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.Download:
The software, manual and tutorial are available from GitHub
Developers:
Dr Matteo Degiacomi
Dr Valentina Erastova
Reference:
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
DynDen – coming soon…
Developers:
Dr Valentina Erastova
Dr Matteo Degiacomi