Easy creation of polymeric systems for molecular dynamics with Assemble!

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本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）。 摘要 我们推出Assemble!，一款可大幅简化聚合物体系分子动力学模拟准备流程的程序。该程序可通过命令行或直观的图形用户界面（Graphical User Interface）进行操控，兼容所有主流操作系统。Assemble!可从单体组分搭建所需的聚合物链体系，按照指定浓度将链状分子填充至模拟盒中，并输出用于Gromacs模拟的全部所需文件。我们对该程序的应用进行了示例演示…… 程序标题：Assemble! 目录编号：AEZE_v1_0 问题本质：面向Gromacs分子动力学模拟的复杂聚合物体系准备工作。 Mendeley数据中的CPC程序库存档收录的本程序版本：AEZE_v1_0; Assemble!; 10.1016/j.cpc.2015.12.026