Ajay Khanna's repositories
Amber-Organic-Solvent-Box
This repo contains custom made preequilibrated organic solvent boxes and droplets based on Amber software. More information about each organic solvent can be found in their separate directory.
Franck-Condon
Franck Condon Stick Spectra for Diatomic Molecules
hydrogen_bonding_analysis
This is Analysis Hydrogen bonding pattern that includes bond length and bond angle between a dye and solvent.
Machine_Learning_with_Chemistry
This repository contains tutorials on using machine learning methods to predict chemical properties. These tutorials represents using ML as tool and not core implementation of any ML method. The goal from these tutorials is to see how ML helps in making better predictions while keep the chemical intuition as the base.
Molecular_Dynamics_101
Molecular Dynamics 101, this repository contains lessons and things I learned during the course of my PhD. The topics includes fundamental topics to some important algorithms to propagate the systems. This repository will serves as an examples repository for the future MD online courses I'll generate
AI-Expert-Roadmap
Roadmap to becoming an Artificial Intelligence Expert in 2020
Ajaykhanna
My GitHub Portfolio Profile
AMBER-TC-INTERFACE
A file from AmberTools/SANDER program that manages communication with TeraChem
awesome-python
A curated list of awesome Python frameworks, libraries, software and resources
Cheminformatics
A tutorial set for applying cheminformatics in Virtual Screening, Similarity Search, Conformers Generation and Presentation
cuda_with_coffee
Cplusplus CUDA Programming Examples This repository contains example programs written in Cplusplus CUDA programming language. The examples demonstrate how to use the language for general purpose programming tasks.
PythonProjects
List of useful python scripts created throughout my research journey
Quantum_Mechanics_101
This repository contains tutorials, python programs to perform various quantum mechanical calculations using TeraChem, Gaussian, Orca, and Psi4.
awesome-python-chemistry
A curated list of Python packages related to chemistry
DOI2BibTex
Convert From Multiple
drug_discovery
Computational Chemistry methods applied to drug discovery processes
Excitonic_Coupling
How to Compute Excitonic Coupling Between Molecules Using Various Excitonic Coupling Schemes
ExcitonicHamiltonian
The scripts in this repository can be used to generate an excitonic Hamiltonian of a molecular aggregate. The protocol for running this code to generate such a Hamiltonian is described in the paper "Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids" by A.A. Kocherzhenko, S.V. Shedge, P.F. Germaux, M. Heidarian, C.M. Isborn, J. Vis. Exper., 2020, Issue 159, e60598, doi: 10.3791/60598.
Img2Mol
Converting Images To Molecules
manim
Animation engine for explanatory math videos
openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
Python
All Algorithms implemented in Python
Quantum_Docker_Projects
This repository contains docker images to carry out quantum mechanical analysis using python
QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
SimpleHTR
Handwritten Text Recognition (HTR) system implemented with TensorFlow.
slurm_showq
A modification to the slurm_showq code written by TACC.
start-machine-learning
A complete guide to start and improve in machine learning (ML), artificial intelligence (AI) in 2021 without ANY background in the field and stay up-to-date with the latest news and state-of-the-art techniques!