Easy creation of polymeric systems for molecular dynamics with Assemble!

Published: 1 May 2016| Version 1 | DOI: 10.17632/xw8f9kkz7f.1
Matteo T. Degiacomi, Valentina Erastova, Mark R. Wilson


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present Assemble!, a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. The program is controlled either via command line or an intuitive Graphical User Interface, and runs on all major operating systems. Assemble! 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. We illustrate t... Title of program: Assemble! Catalogue Id: AEZE_v1_0 Nature of problem Preparation of complex polymeric systems for molecular dynamics simulations with Gromacs. Versions of this program held in the CPC repository in Mendeley Data AEZE_v1_0; Assemble!; 10.1016/j.cpc.2015.12.026



Physical Chemistry, Molecular Physics, Computational Physics