compsciencelab / torchmd-exp
Implementation of Differentiable Molecular Simulations with torchMD.
☆14Updated last year
Alternatives and similar repositories for torchmd-exp:
Users that are interested in torchmd-exp are comparing it to the libraries listed below
- 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"☆19Updated 8 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 11 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 6 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆17Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆38Updated 7 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated 11 months ago
- ☆26Updated this week
- ☆20Updated 5 months ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- ☆32Updated 5 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆11Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆35Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- OpenFF NAGL☆16Updated this week
- ☆11Updated 8 months ago
- Flow-matching for coarse graining of miniproteins.☆16Updated 2 years ago
- ☆12Updated 3 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago