huichenggong

惠成功chenggong's repositories

Language:Jupyter Notebook32 3 2

Use openAI GPT API to enhance search result

Language:Jupyter NotebookMIT3 10

reproduce the benchmark from DOI:10.1039/C7CP04913G

Language:Jupyter NotebookApache-2.02 10

tools for counting ion permeation

Language:PythonMIT1 10

Tools and wrapper to analysis hamiltonian replica exchange in K channel

Language:Jupyter Notebook010

python package to read/write ORCA input/output files

Language:PythonMIT000

code for my 2020 PCCP paper : Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

Language:TclGPL-3.0010

Potassium Channle Selectivity Filter Counting

Language:Jupyter NotebookMIT010