genice的rdf格式插件。
genice-rdf的Python项目详细描述
genice-rdf
计算径向分布函数的genice格式插件。
0.3版
要求
- pairlist=0.2.3
- 精灵=0.25
从PYPI安装
% pip install genice_rdf
手动安装
全系统安装
% make install
私人安装
以格式/将文件复制到本地格式/文件夹中。
用法
Usage:
% genice 1c -r 3 3 3 -w tip4p -f _RDF > 1c.rdf
% genice 1c -r 3 3 3 -w tip4p -f _RDF[OW,H=HW1=HW2] > 1c.rdf
% analice data.gro -O OW -H HW[12] -w tip3p -f _RDF[OW,HW1=HW2] > data.rdf
Options:
Atom name
Atom name and aliases chained with "=".
You can specify the list of atom types to be calculated.
For example, in the following case, TIP4P water has four different atom
types (OW, HW1, HW2, and MW), so all the possible 10 combinations of
atom types will be examined.
% genice 1c -r 3 3 3 -w tip4p -f _RDF > 1c.rdf
If you just want the RDF of OW and H, and HW1 and HW2 should be
abbreviated by H, specify the option string like following.
% genice 1c -r 3 3 3 -w tip4p -f _RDF[OW,H=HW1=HW2] > 1c.rdf
就地测试
% make test
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