Easy creation of polymeric systems for molecular dynamics with Assemble!
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http://doi.org/10.17632/xw8f9kkz7f.1
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资源简介：
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（1969-2018年）所持有的CPC程序库。
摘要：本文档介绍了一种名为Assemble!的程序，该程序显著简化了聚合物系统分子动力学模拟的准备工作。该程序可通过命令行或直观的图形用户界面进行控制，并适用于所有主流操作系统。Assemble!能够根据所需浓度从单体中构建所需的聚合物链系统，将链装入盒中，并返回进行Gromacs模拟所需的所有文件。我们通过实例展示了该程序的使用方法...
程序名称：Assemble!
目录ID：AEZE_v1_0
问题性质：使用Gromacs对复杂聚合物系统进行分子动力学模拟的准备。
Mendeley数据中CPC存储库中本程序的版本：AEZE_v1_0; Assemble!; 10.1016/j.cpc.2015.12.026
提供机构：
Mendeley Data
