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Name: Brad Crawford
Type: User
Company: Atomfold LLC
Bio: Atomfold LLC
Location: Pennsylvania, USA
Blog: atomfold.com
Name: Brad Crawford
Type: User
Company: Atomfold LLC
Bio: Atomfold LLC
Location: Pennsylvania, USA
Blog: atomfold.com
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Compilation of chemoinformatics and machine learning techniques
Rapid overview of molecular simulation
MISC Utilities for MOSDEF Forcefields conversion
A package for atom-typing as well as applying and disseminating forcefields
Flexible storage of chemical topology for molecular simulation
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
This repository contains example files for GOMC project.
IBM_courses
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
A hierarchical, component based molecule builder
The leading Medical quantum machine learning Code and R&D public repository.
MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
A conda-smithy repository for mosdef-dihedral-fit.
A hierarchical, component based molecule builder
A conda-smithy repository for mosdef-gomc.
Sample molecular simulation workflows using a MoSDeF and community tools
Repository to house Jupyter notebooks demonstrating operations with MoSDeF.
substructure search in large combinatorial spaces using openchemlib
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
mBuild recipe for building slit-pores.
Workflows used in various publications
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.
Simple RDKit molecule editor GUI using PySide
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
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.