markovmodel / mdshare
Get access to our MD data files.
☆25Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for mdshare
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Accelerated sampling framework with autoencoder-based method☆24Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- ☆15Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- ☆24Updated last year
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated 9 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆14Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Molecular mechanics systems and simulation data☆15Updated 5 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆19Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Modeling molecular ensembles with scalable data structures and parallel computing☆33Updated 2 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆43Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- OpenMM plugin to interface with XTB☆12Updated last week