Une simulation de l'évolution d'un paquet d'onde gaussien
A python package for computer-aid drug design.
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.
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.
Solve the Schrodinger equation for a variety of 1D and 2D potentials.
Order parameter calculations from Desmond Maestro .csv out files
Easy to use Schrödinger equation solver
Python script to visualize spherical harmonics.
Schrodinger Equation Complex PDE Solver
Pilot, Hasty, but Amazing Schrodinger Equation Solution
Obtaining average atomic charges from .mol2 files in Maestro Schrodinger
code to simulate the time propagation of a wavefunction under a defined potential. scientific integrity has not been validated.
Scipion framework plugin for the use of tools provided by Schrodinger software suite
physics and science projects in python
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