Sang's Projects
A collaborative book on algorithms
ANI-1 neural net potential with python interface (ASE)
:sunglasses: A curated list of awesome Molecular Dynamics libraries, tools and software.
A julia package to read, write and manipulate macromolecular structures (particularly proteins)
Work based with RDKit and Tensorflow/Theano/Keras etc
Generates Martini models for open carbon nanotubes to use with Gromacs.
coarse-graining tutorials
The accompanying files for the book 'Dataviz with Python and JavaScript'
A deep learning package for many-body potential energy representation and molecular dynamics
Python/PyMC3 versions of the programs described in Doing bayesian data analysis by John K. Kruschke
Blogging and tutorials on how to setup, run and analyse simulations with the Elba and Elba/AA force fields
Automatically exported from code.google.com/p/elba-lammps
ELKI Data Mining Toolkit
Tree style source code viewer for Python buffer
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Haskell work
generation scripts for molecular dynamics initial conditions
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
GFK Assignment
Gromacs to Lammps simulation converter
Legal Agreement Markup Language
Lectures on Stochastic Thermodynamics (Chem220b)
Repository for MD methods and analysis from submitted or published work
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
An attempt at making a special subtype of MDAnalysis.Universe which allows a mapping scheme to be applied on the fly to an atomistic trajectory.
new_rust
MPI programming lessons in C and executable code examples