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alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

antefoyer

Antechamber plugin to foyer and support for the GAFF forcefield

combiff

CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich

data-parallel-cpp

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).

foyer

A package for atom-typing as well as applying and disseminating forcefields

freeenergy

This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.

gomc

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

gomc-mosdef

A set of video tutorials, with full examples, on simplifying GOMC system setup with MosDeF

gomc_examples

This repository contains example files for GOMC project.

guthriesolv

Experimental small molecule hydration free energy dataset

h2oi95

A Code for Evaluating the IAPWS-95 Equation-of-State Model for Water

manual

GOMC Manual

mbuild

A hierarchical, component based molecule builder

mdtraj

An open library for the analysis of molecular dynamics trajectories

mosdef-dihedral-fit

MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software

mosdef-gomc

A hierarchical, component based molecule builder

mosdef-workflows

Sample molecular simulations workflows using a mixture of MoSDeF and external utilities

mosdef_cassandra

MoSDeF compatible wrapper for Cassandra Monte Carlo code

namd_gomc

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

paper-qa

LLM Chain for answering questions from documents with citations

pso-gof

Gibbs Optimization of Force field

publications

Workflows used in various publications

reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

trappeua

GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications

wolfcalibration

Scripts for calibrating Alpha and RCutCoulomb for Wolf Summation

workflows

workshop

This repository provides example and instruction to learn about GOMC and its capabilities.