shahresearchgroup Goto Github PK
Name: Jindal Shah
Type: User
Company: Oklahoma State University
Location: Stillwater, OK
Name: Jindal Shah
Type: User
Company: Oklahoma State University
Location: Stillwater, OK
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
Powerful, efficient particle trajectory analysis in scientific Python.
Gromacs to Lammps simulation converter
Experimental small molecule hydration free energy dataset
Ionic liquid force field parameters (OPLS-2009IL)
Force field for ionic liquids.
Summary of each chapter of the book- Introduction of Statistical Learning (ISL), along with Python code & data.
(1) Force field parameters for Zhiping Liu and CL&P FF, for several cations and anion (2) Relevant input files to run Molecular Dynamics (MD) simulations using GROMACS (3) Relevant input files to run Monte Carlo (MC) simulations using CASSANDRA for phase equilibria calculations.
An Introduction to Statistical Learning (James, Witten, Hastie, Tibshirani, 2013): Python code
VMD Audio/Text control with natural language
molSimplify code
Sample molecular simulation workflows using a MoSDeF and community tools
Open Source Protein REdesign for You v3
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
Web scraping to get articles for a given query. It returns an spreadsheet with titles, abstracts, doi and references of the article
Website for UW DIRECT classes, for program information see: http://www.cei.washington.edu/opportunities/direct/
Supporting code for the paper «Generative molecular design in low data regimes»
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.