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My self studies and useful scripts for handling molecular simulation data.

Ata's Projects

acpype icon acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

ata-gith icon ata-gith

The scripts that I've used for MD Simulations

fftw3 icon fftw3

DO NOT CHECK OUT THESE FILES FROM GITHUB UNLESS YOU KNOW WHAT YOU ARE DOING. (See below.)

openmm icon openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pywindow icon pywindow

pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.

socs icon socs

Simulation of Complex Systems - Book - Example codes

viennacl-dev icon viennacl-dev

Developer repository for ViennaCL. Visit http://viennacl.sourceforge.net/ for the latest releases.

wepy icon wepy

Weighted Ensemble simulation framework in Python

zero-to-mastery-ml icon zero-to-mastery-ml

All course materials for the Zero to Mastery Machine Learning and Data Science course.

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