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

Schrodinger-Poisson solver in 1D demonstrator

Quantum to Molecular Mechanics (Q2MM)

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.

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

Computes the electronic band structure of Zinc Blende semiconductor

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

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

3D Time independent Schroedinger equation solver

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

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

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.

Scattering on a Lennard-Jones potential, cross-section computation.

1D Schroedinger solver in semiconductor with effective mass

1D Schroedinger solver in semiconductor with non-parabolicity

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.