vv137's Stars
dspoel/remd-temperature-generator
Temperature generator for Replica Exchange MD simulations
mchelem/remd_temperature
Python library to query web server with temperature generator for REMD-simulations
Ladme/xtcat
Fast XTC files concatenator written in Rust
diff-usion/Awesome-Diffusion-Models
A collection of resources and papers on Diffusion Models
RosettaCommons/RFdiffusion
Code for running RFdiffusion
torchmd/torchmd-net
Training neural network potentials
cvignac/MiDi
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
BioinfoMachineLearning/bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
mosdef-hub/gmso
Flexible storage of chemical topology for molecular simulation
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
paulrobustelli/Force-Fields
Force Fields
ppmd/ppmd
A Performance-Portable Framework For Atomistic Simulations
tiwarylab/DDPM_REMD
Denoising diffusion probabilistic models for replica exchange
choderalab/sake
Spatial Attention Kinetic Networks with E(n)-Equivariance
guaguabujianle/GIGN
DeepGraphLearning/ConfGF
Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
amethyst/shred
Shared resource dispatcher
igashov/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
cvignac/DiGress
code for the paper "DiGress: Discrete Denoising diffusion for graph generation"
ehoogeboom/e3_diffusion_for_molecules
dseeliger/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
deGrootLab/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
AutoPas/AutoPas
Autopas is a node-level auto-tuned particle simulation library developed in the context of the TaLPas project.
RRZE-HPC/MD-Bench
A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
rinikerlab/EquivariantMultipoleGNN
Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
uchicago-voth/MSCG-release
Public Releases of the Voth Group's Multi-scale Coarse-graining (MS-CG) code that calculates CG interactions via force matching (FM)
ParmEd/ParmEd
Parameter/topology editor and molecular simulator
callumjd/lipid21
Lipid21 parameters for Amber
gcorso/DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
DEShawResearch/sns-mp2