riazi-r Goto Github PK
Type: User
Type: User
Absolute Binding Free Energy originally developed by Quantaosun
Software for biomolecular electrostatics and solvation calculations
Repo for Advanced Use of LAMMPS course
A package of tools for automating the file preparation for the LAMMPS fix bond/react.
A curated list of awesome resources on Thermodynamics
Resources, Code, and Other things I use to teach Cheminformatics.
A python package for performing GROMACS simulation ensembles
Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus identical calculation but for FREE (Only for Academic community). Give it a like if this helps you so that I know this is useful to others.
DO NOT CHECK OUT THESE FILES FROM GITHUB UNLESS YOU KNOW WHAT YOU ARE DOING. (See below.)
An open source conformational search method.
Gromacs scrpits, mdp and commands refrences
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Google Colab Tutorials for IBM3202
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
lammps inputs and scripts
Using LAMMPS Package for Molecular Dynamics and running by using Google Colab
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
Cloud-based molecular simulations for everyone
MD analysis/setup scripts
This script to running NAMD Molecular Dynamics in Google Colab, and free energy calculation using Linear Interaction Energy (LIE), MMPBSA and MMGBSA
REST Implementation in NAMD
Tutorial for converting NAMD psf/pdb files to CHARMM PSF/CRD (credit attributed where appropriate to the AMAZING humans who developed these scripts)
Jupyter Notebooks for Molecular Dynamics
Read NMR data files for proteins and generate GROMACS input files
A Qt GUI Toolbox for post-processing the potentail of mean force (PMF)
Educational ipython source code for applied thermodynamics.
Temperature generator for Replica Exchange MD simulations
A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
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.