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.

薛丁格方程式練習

Scipion framework plugin for the use of tools provided by Schrodinger software suite

physics and science projects in python

Schrodinger Equation Complex PDE Solver

Pilot, Hasty, but Amazing Schrodinger Equation Solution

Python script to visualize spherical harmonics.

Easy to use Schrödinger equation solver

Order parameter calculations from Desmond Maestro .csv out files

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.

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

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

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)

A python package for computer-aid drug design.

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