Quantum to Molecular Mechanics (Q2MM)
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Updated
Mar 12, 2023 - Python
Quantum to Molecular Mechanics (Q2MM)
Solving Schrodinger Equation Numerically
GPU Gross-Pitaevskii Equation numerical solver for rapidly rotating Bose-Einstein condensates. Further development and maintenance from https://github.com/GPUE-group/GPUE
2D Time independent Schroedinger equation solver
A python package for computer-aid drug design.
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 bulk ZB semiconductor with various k.p models
🚀 Solve the time-dependent Schrodinger equation in unbounded domain
Une simulation de l'évolution d'un paquet d'onde gaussien
Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
3D Time independent Schroedinger equation solver
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.
Computes the electronic band structure of Zinc Blende semiconductor
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)
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.
Solve the Schrodinger equation for a variety of 1D and 2D potentials.
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.
Solve the N-D time-independent Schrödinger equation for a single particle.
1D Schroedinger solver in semiconductor with non-parabolicity
Schrodinger-Poisson solver in 1D demonstrator
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