jpotoff Goto Github PK
Name: Jeffrey Potoff
Type: User
Company: Wayne State University
Location: Detroit, MI
Name: Jeffrey Potoff
Type: User
Company: Wayne State University
Location: Detroit, MI
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Antechamber plugin to foyer and support for the GAFF forcefield
CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
Source code for 'Data Parallel C++: Mastering DPC++ for Programming of Heterogeneous Systems using C++ and SYCL' by James Reinders, Ben Ashbaugh, James Brodman, Michael Kinsner, John Pennycook, Xinmin Tian (Apress, 2020).
A package for atom-typing as well as applying and disseminating forcefields
This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
A set of video tutorials, with full examples, on simplifying GOMC system setup with MosDeF
This repository contains example files for GOMC project.
Experimental small molecule hydration free energy dataset
A Code for Evaluating the IAPWS-95 Equation-of-State Model for Water
GOMC Manual
A hierarchical, component based molecule builder
An open library for the analysis of molecular dynamics trajectories
MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
A hierarchical, component based molecule builder
Sample molecular simulations workflows using a mixture of MoSDeF and external utilities
MoSDeF compatible wrapper for Cassandra Monte Carlo code
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
LLM Chain for answering questions from documents with citations
Gibbs Optimization of Force field
Workflows used in various publications
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
Scripts for calibrating Alpha and RCutCoulomb for Wolf Summation
This repository provides example and instruction to learn about GOMC and its capabilities.
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.