Pinned Repositories
3D-RISM-CUDA
3D-RISM-CUDA-MPI
3D-RISM-MPI
bigdata
Introduction to Big Data
byteff
byteff source code
dbg-macro
A dbg(…) macro for C++
deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
fep-restraints
Tools to add restraints to FEP runs (currently only AB-FEP). Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
stormm
ywu's Repositories
ywu/stormm
ywu/3D-RISM-CUDA
ywu/3D-RISM-CUDA-MPI
ywu/3D-RISM-MPI
ywu/bigdata
Introduction to Big Data
ywu/byteff
byteff source code
ywu/dbg-macro
A dbg(…) macro for C++
ywu/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
ywu/fep-restraints
Tools to add restraints to FEP runs (currently only AB-FEP). Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
ywu/footing
Keep templated projects in sync with their template
ywu/gita
View multiple git repos side by side for compilation sanity
ywu/maeparser
maestro file parser
ywu/MF-SuP-pKa
Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
ywu/molstar
A comprehensive macromolecular library
ywu/quetz
The Open-Source Server for Conda Packages
ywu/traj-infra
Examples of transition to new trajectory infrastructure.
ywu/medchem
Molecular filtering for drug discovery.
ywu/ParmEd
Parameter/topology editor and molecular simulator
ywu/public_ABFEP_data
ywu/public_binding_free_energy_benchmark
The public versio
ywu/tss
Times Square Sampling