ekwan/Jprogdyn

Stars
8
Rank 2,099,232 (Top 42 %)
Language
Java
License
Apache License 2.0
Created about 6 years ago
Updated over 3 years ago

ekwan/Jprogdyn

ekwan

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Quasiclassical and classical dynamics with Gaussian

PyQuiver

kinetic isotope effect prediction with Gaussian

cctk

Python-based library for working with computational chemistry files

PyPlate

utilities

scripts for computational chemistry

velocity

a Python package for running kinetic simulations

Jupyter Notebook

PyPlate_old

tool to design chemistry experiments in plate format

mandor2

protein design algorithms for peptides

quiver

calculates KIEs with the Bigeleisen-Mayer equation and tunnelling corrections

zhulong

autonomous optimization

Jupyter Notebook

PyKIE

NMR methods for KIE determination

Jupyter Notebook

mina

distributed parallel computing in Java with Apache MINA