Assemble! is a tool aimed at generating atomistic polymeric mixtures ready for simulation in Gromacs. Assemble! allows assemblying heterogeneous simulation boxes featuring ensembles of polymeric chains of desidered length, sequence, and concentration.
Assemble! is developed in collaboration with Dr Valentina Erastova using Python. It can be controlled both via terminal and a graphical user interface.
Software and user manual are freely available under GPL on Github
When using Assemble! in your work, please cite:
Degiacomi, M.T.✉*, Erastova, V. * & Wilson, M.R. (2016). Easy creation of polymeric systems for molecular dynamics with Assemble!. Computer Physics Communications 202: 304-309.