cstein Goto Github PK
Name: Casper Steinmann
Type: User
Company: Aalborg University
Bio: Associate Professor of Computational Chemistry at Aalborg University. Maintainer of @steinmanngroup
Twitter: caspersteinmann
Location: Aalborg, Denmark
Casper Steinmann's Projects
autoencoder
blogsamples
code samples from the blog
calcit
code to calculate things with
cclib
Parsers and algorithms for computational chemistry logfiles
chemtools
tools for chemistry
dalton-scripts
Useful (homemade) scripts for Dalton
dotfiles
My dotfiles for ubuntu 12.04 and various tools
fmo-ie-analyzer
GUI for analyzing FMO interaction energies.
gb-ga
Graph-based genetic algorithm
gb-ga_docking_supporting_information
Supporting information for our GB-GA work
jsonxx
A JSON parser in C++
loprop2mpprop
A converter from DALTON LoProp calculations to MpProp files
mblib
This general many-body library enables you to calculate the energy (and energy derived properties) to any order when you interface it properly to a quantum chemistry code.
megawordsmemoryconverter
Tiny python script to convert between megawords and megabytes
molecularrotations
A tiny framework for rotations
mpi_examples
Examples of MPI
neb
Nudged-Elastic Band implementation in python
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
qfitlib
QFITLIB: A library to do multipole fitting in quantum chemistry codes
qml
QML: Quantum Machine Learning
ringcurrent
An implementation of ring current effects on protein backbone amide protons
tabulated-spectra
Tabulated spectra from the scientific litterature
tikz2pdf
Illustration on how to convert a TIKZ picture to a pdf
towerclimber
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