xuhuihuang / graphvampnetsLinks
GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collective variables of the self-assembly processes.
☆12Updated last year
Alternatives and similar repositories for graphvampnets
Users that are interested in graphvampnets are comparing it to the libraries listed below
Sorting:
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Updated 7 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆13Updated 2 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated 2 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- ☆14Updated 5 years ago
- ☆10Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆23Updated 3 weeks ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆25Updated 2 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Software package for spin dynamics☆12Updated this week
- Build coarse-grained mapping for molecules from a web-GUI☆15Updated 4 years ago
- Get access to our MD data files.☆29Updated last year
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆22Updated last week
- Run OpenMM with forces provided by any Python program☆37Updated 10 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆56Updated last month
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 6 years ago
- ☆43Updated last month
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆22Updated this week
- ☆15Updated 3 years ago