RDG图像化只显示分子间氢键不显示分子内氢键

liyunlu

最近在计算一组分子间的弱相互作用，主要是氢键作用。想用RGD图形化显示，现在遇到一个问题。就是分子内本身具有一些较强的弱相互作用。不知道怎么在p(r) vs RDG散点图中把分子内氢键去掉而只显示分子间氢键。请教Sob老师还有各位同仁，如何得到只含有分子间弱相互作用的RDG散点图~

sobereva

看来你已经利用Multiwfn的格点数据屏蔽功能得到只能分子间RDG等值面的格点数据了。把这个格点数据导出，然后按照手册3.100.1节末尾的说明来做（如下）。直接提供之前sign(lambda2)rho和现在的经过屏蔽的RDG的cub文件直接就可以显示出散点图

Special usage: If you already have cube files of the two functions to be studied (referred to
as func1.cub and func2.cub, respectively) and you want to directly use the functions in postprocess
menu (e.g. plotting scatter map, modifying values), you should follow these steps: Input
the path of func1.cub after booting up Multiwfn, then enter main function 100 and select
subfunction 1, then input 0,0 when selecting real space functions, then input the path of func2.cub,
after that the grid data of the two cube files will be directly taken as function 1 and function 2.
Notice that, of course, the grid setting of func1.cub and func2.cub must be exactly identical.