schrodinger
There are 48 repositories under schrodinger topic.
Azercoco/Python-2D-Simulation-of-Schrodinger-Equation
Une simulation de l'évolution d'un paquet d'onde gaussien
c0rychu/SchrodingerEq_1D_tutorial
Solving Schrodinger Equation Numerically
CyberCatQ/pyCADD
A python package for computer-aid drug design.
LaurentNevou/Q_Schrodinger2D_demo
2D Time independent Schroedinger equation solver
LaurentNevou/Q_SchrodingerPoisson1D_demo
Schrodinger-Poisson solver in 1D demonstrator
ericchansen/q2mm
Quantum to Molecular Mechanics (Q2MM)
artmenlope/double-slit-2d-schrodinger
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.
rebelot/schrodinger_utils
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
LaurentNevou/Q_band_ZB
Computes the electronic band structure of Zinc Blende semiconductor
LaurentNevou/Q_kp_multiband_ZB_strain
Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN
mlxd/GPUE
GPU Gross-Pitaevskii Equation numerical solver for rapidly rotating Bose-Einstein condensates. Further development and maintenance from https://github.com/GPUE-group/GPUE
LaurentNevou/Q_kp_multiband_ZB
Computes the electronic band structure of bulk ZB semiconductor with various k.p models
LaurentNevou/Q_Schrodinger3D_demo
3D Time independent Schroedinger equation solver
LaurentNevou/Q_Schrodinger1D_demo
1D Time independent Schroedinger equation solver
espottesmith/MPcat
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.
SchifferLab/ROBUST
Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
LaurentNevou/Q_Schrodinger1D_1band
1D Schroedinger solver in semiconductor with effective mass
aromanro/Scattering
Scattering on a Lennard-Jones potential, cross-section computation.
LaurentNevou/Q_Schrodinger1D_multiband_ZB
1D Schroedinger solver in semiconductor with non-parabolicity
RedPointyJackson/Brooglie
Solve the N-D time-independent Schrödinger equation for a single particle.
jmcelve2/cheshire
Solve the Schrodinger equation for a variety of 1D and 2D potentials.
quantaosun/Zinc-Million
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.
catseye/Schroedingers-Game-of-Life
MIRROR of https://codeberg.org/catseye/Schroedingers-Game-of-Life : Conway's Game of Life meets Schrödinger's Cat
LaurentNevou/Q_kp_multiband_WZ_strain
Computes the electronic band structure of bulk Wurtzite semiconductors
LaurentNevou/Q_SchrodingerPoisson1D_CB
Schrodinger-Poisson solver in 1D in the conduction band
izlotnik/schrodinger-dtbc
:rocket: Solve the time-dependent Schrodinger equation in unbounded domain
LaurentNevou/Q_Schrodinger1D_ZB
1D Schroedinger solver in semiconductor with non-parabolicity in Zinc-Blende
LaurentNevou/Q_SchrodingerPoisson1D_Dirichlet_demo
Schrodinger-Poisson solver with Dirichlet boundary condition
savowe/pytalises
Easy to use Schrödinger equation solver
LaurentNevou/Q_band_ZB_3dplot
Computes and plot the electrons distribution in the ZB Brillouin zone
LaurentNevou/Q_Schrodinger2D_FEM_sq
2D time independent Schroedinger equation solver on inhomogeneous grid
rafaariza/Orbitales
Python script to visualize spherical harmonics.
yasminshamsudin/schrodinger
Schrodinger molecular modeling suite - tutorials and scripts
LaurentNevou/Q_Schrodinger1D_1band_nonregular
1D Schrodinger solver with effective mass on NON-REGULAR GRID
UAMCAntwerpen/2040FBDBIC
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)
rcarcasses/schrodinger
Solves one dimensional Schrodinger problem using several methods.