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Update README.md
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Franklalalala committed Apr 12, 2024
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Expand Up @@ -53,18 +53,24 @@ Other parameters are same for the two functions:
* Conformation related:

* `skin`: to get a proper bond length for the new bond. Here we adopt the [covalent radii method](https://en.wikipedia.org/wiki/Covalent_radius). A skin parameter is added to finetune the bond length, though it is 0 by default.


$$
R(\mathrm{AB})=r(\mathrm{A})+r(\mathrm{B})+skin
$$



* `cutoff_mult`: there are several places to detect neighbors for a specific atom. By default, it is `natural cutoff` as follow equation 2.


$$
DetectRange(\mathrm{AB})=r(\mathrm{A})+r(\mathrm{B})+0.3
$$
We can enlarge our search scope to multiply the `natural cutoff` as follow equation 3.


We can enlarge our search scope to multiply the `natural cutoff` as follow equation 3.
$$
DetectRange(\mathrm{AB})=cutoff\_mult*(r(\mathrm{A})+r(\mathrm{B})+0.3)
DetectRange(\mathrm{AB})=cutoff mult*(r(\mathrm{A})+r(\mathrm{B})+0.3)
$$

* Performance related:
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