FACE CONFLICT HOLD CONSISTANCY
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Read morePython notes, avoid redundant searching
Misc Notes of PyMol
preventing redundant searching
关于动力与注意转移的假设
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Read moreAmber MD关键字
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。
PyMol Structure Amendment
Note for protein crystal structural amendment using PyMol.
LSF system on SUSTech TaiYi
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.
PyMol & Multiwfn Electrostatic Potential (ESP) Visualization
Generate ESP .cub file from the Multiwfn and plot it in PyMol
Related Multiwfn Documents
http://sobereva.com/443
http://sobereva.com/196Related PyMol Documents
https://pymolwiki.org/index.php/Ramp_New
Experience with autodE
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.
TAO: 为蛋白质运行ONIOM计算
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