GregorySchwing's repositories
Force-Fields
Force Fields
force_fields
Force fields in various formats
FreeEnergy
This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.
gaffils
A foyer plugin for a GAFF-based ionic liquid force field
ganhacks
starter from "How to Train a GAN?" at NIPS2016
generative-graph-transformer
PyTorch implementation of "Image-Conditioned Graph Generation for Road Network Extraction"
GOMCAnalysis
python scripts to plot histograms
GpuConnectedComponents
Implementation of connected components "Fast GPU Algorithms for Graph Connectivity, Jyothish Soman, K. Kothapalli, and P. J. Narayanan, in Proc. of Large Scale Parallel Processing, IPDPS Workshops, 2010.
GregorySchwing.github.io
Personal Website
KPDGUI
Interactive Visualization Software for Kidney Paired Donation
latent-gan
An implementation of the Latent Gan as discribed in the publication [cite]
mbuild_bilayer
Bilayer builder recipe for mBuild.
Parallel-DFS
CUDA implementation of parallel Depth First Search (DFS) algorithm and it's comparison with a serial C++ DFS implementation.
PC_plus
Compute hydration free energy using 3D-RISM with PC+ correction
PSO-GOF
Gibbs Optimization of Force field
Watsite_on-the-fly
Demo code for Watsite_on-the-fly, grid-to-grid mapping approach using U-Nets
WorkingGroupCUDAPP
Trabajo de PP - CUDA Minimum Vertex Cover
Workshop
This repository provides example and instruction to learn about GOMC and its capabilities.