期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 33, 期 27, 页码 2204-2208出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.23049
关键词
molecular topologies; GROMACS; universal force field; periodic systems; metal-organic frameworks
OBGMX is a web service providing topologies for the GROMACS molecular dynamics software package according to the Universal Force Field, as implemented in the Open Babel package. OBGMX can deal with molecular and periodic systems. The geometrical parameters appearing in the potential energy functions for the bonded interactions can be set to those measured in the input configuration. The performance of OBGMX in reproducing the structure of periodic systems is analyzed by calculating the root mean-squared displacements of optimized configurations of a large set of metalorganic frameworks. OBGMX is available at http://software-lisc.fbk.eu/obgmx/. (c) 2012 Wiley Periodicals, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据