基于原子电荷计算静电势的cube文件

sobereva

今日CCL上有人问怎么基于原子电荷计算cube文件

Apologies if this is a naive question but I haven't had much success after finding solution
over internet. I want to generate electrostatic potential grid cube file using point charge
model for small molecules. Any suggestion for is highly appreciated. Thank you in advance

这是我的回复，可以通过Multiwfn轻易地实现

You can use Multiwfn (http://sobereva.com/multiwfn) to easily generate electrostatic potential cube file based on atomic charge.

Below is an example of generating such cube file for water:

Write a plain text file named "water.chg" with below content
O       -1.68940800    0.00002500    0.00194100  -0.728713
H       -1.08142400   -0.01012400   -0.78063300   0.364427
H       -1.06246900    0.00994900    0.76945700   0.364286
The 2,3,4 columns correspond to XYZ coordinates in Angstrom, and the last column corresponds to atomic charges.

Then boot up Multiwfn and input
water.chg
5  // Generate grid data
8  // ESP based on atomic charges
2  // Medium quality grid
Then you can use option -1 to visualize isosurface of the grid data, or use option 2 to export the grid data to .cub file.

jimpan

你好，可以通过Multwfn计算基于其他原子电荷（如NPA）的简缩福井函数吗？

sobereva

jimpan 发表于 2021-5-16 15:06
你好，可以通过Multwfn计算基于其他原子电荷（如NPA）的简缩福井函数吗？

这毫无意义，根本就不应该用NPA干这事
仔细看此文
TCA上的一篇对比不同原子电荷预测反应位点、亲电/亲核性的文章
http://bbs.keinsci.com/thread-15512-1-1.html

绝对不要借其它帖子在回复里问和主题无关的问题
有问题单独发帖子问，更何况还有置顶的Multiwfn答疑专贴，嫌问题简单就在那里回帖问，不要随便找个帖子就跟帖问，注意维护论坛的讨论秩序

jimpan

好的，谢谢老师的解答