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.
☆11Updated 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 3 months ago
- ☆14Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆36Updated last month
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- ☆8Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆20Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Repository for MD methods and analysis from submitted or published work☆18Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 11 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Software package for spin dynamics☆11Updated this week
- ☆17Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- OpenFF NAGL☆16Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 7 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆21Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month