Note about how to read spin density from Gaussian pop=NBO output

Python notes, avoid redundant searching

preventing redundant searching

之前了解了一遍Amber动力学输入文件中关键字的含义，但是几个月不用再一看又不熟悉了。为此做一个方便快速检索参考的中文笔记。

Note for protein crystal structural amendment using PyMol.

Reference
About TaiYi and LSF manual
https://hpc.sustech.edu.cn/process/download.html
IBM LSF document
https://www.ibm.com/support/knowledgecenter/SSWRJV_10.1.0/lsf_welcome/lsf_welcome.html
Spent a whole afternoon trying to figure out how to debug on the computational node.

Generate ESP .cub file from the Multiwfn and plot it in PyMol

Related Multiwfn Documents
http://sobereva.com/443
http://sobereva.com/196

Related PyMol Documents
https://pymolwiki.org/index.php/Ramp_New

autodE is a Python module designed for the automated calculation of reaction profiles from just SMILES strings of reactant(s) and product(s) by the Tom Young and the duarte group.(http://fduartegroup.org/)
I tried to run it on Hoffman2 for some weird TSs.

https://github.com/duartegroup/autodE

本文为初次使用TAO运行ONIOM计算的杂记

A toolkit to assist ONIOM calculations
https://doi.org/10.1002/jcc.21524
http://chem.wayne.edu/schlegel/Software/oniomtoolTAO/TAOtutorial.html