计算材料学常用资源下载
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内容目录 [隐藏]
• 一. 软件下载
o 1. 可视化软件
o 2. 计算程序
o 3. 科学分析软件
• 二. 代码下载
o 1. 格式转换
o 2. 计算方法
• 三. 标准与规范下载
• 四. 势函数下载
一. 软件下载
1. 可视化软件
atomeye:Linux 下大规模原子可视化软件
VESTA:功能强大的傻瓜式可视化软件
VMD: a molecular visualization program for displaying, animating, and analyzing
large biomolecular systems using 3-D graphics and built-in scripting.
XCrySDen: a crystalline and molecular structure visualisation program aiming at
display of isosurfaces and contours, which can be superimposed on crystalline
structures and interactively rotated and manipulated. It can run on most UNIX
platforms, without any special hardware requirements.
2. 计算程序
MD & MC
LAMMPS: A powerful, efficient, parallelized, well documented, easy extendable and
open source MD code.
Gromacs: Another nice free MD code.
DL-POLY: a general purpose classical molecular dynamics (MD) simulation
software. open source.
NAMD: a parallel molecular dynamics code designed for high-performance
simulation of large biomolecular systems.