Stars
Package for consistent reporting of relative free energy results
Hands-on exercises for a brief CMake tutorial
A keyboard-centric sticky notes TUI built with Python and Textual
Alchemd is a Python-based CADD (Computer-Aided Drug Design) application specialized in free energy perturbation (FEP) calculations using alchemical transformations. The toolkit provides a complete …
Unified launcher for Windows games on Linux
automate installing/running fitgirl repacks on linux with proton. can also be used as a steam-less proton launcher
A simple and lightweight app for running Windows games using UMU-Launcher
Easy launch of your Windows applications and games with Wine/Proton
This repository contains the code for our paper "Graph Neural Networks for Predicting Hydration Free Energies with Physics-based Descriptors."
Interface for AutoDock, molecule parameterization
Supporting scripts and data for "GPU-Accelerated Implementation of Constant-pH Molecular Dynamics in NAMD"
A lightweight, pipe-friendly CLI wrapper for Google Gemini AI on Terminal.
Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding
code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
WaterDock-2.0 implementation with Akshay Sridhar
A free, open-source, and cross-platform iDevice management tool
Integrating a seperated topology approach to lambda dynamics for free energy calculations.
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on…
High level API for using machine learning models in OpenMM simulations
Endstate corrections from MM to QML potential