schrodinger

Une simulation de l'évolution d'un paquet d'onde gaussien

Solving Schrodinger Equation Numerically

A python package for computer-aid drug design.

2D Time independent Schroedinger equation solver

This repository contains Python 3 scripts for simulating the passage of a 2D Gaussian wave packet through a double slit. For this, the 2D Schrödinger equation is solved using the Crank-Nicolson numerical method.

Quantum to Molecular Mechanics (Q2MM)

Schrodinger-Poisson solver in 1D demonstrator

Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.

GPU Gross-Pitaevskii Equation numerical solver for rapidly rotating Bose-Einstein condensates. Further development and maintenance from https://github.com/GPUE-group/GPUE

1D Time independent Schroedinger equation solver

Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN

Computes the electronic band structure of Zinc Blende semiconductor

Computes the electronic band structure of bulk ZB semiconductor with various k.p models

Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.

3D Time independent Schroedinger equation solver

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

1D Schroedinger solver in semiconductor with effective mass

Schrodinger-Poisson solver in 1D in the conduction band

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)