compsciencelab / torchmd-expLinks
Implementation of Differentiable Molecular Simulations with torchMD.
☆15Updated 2 years ago
Alternatives and similar repositories for torchmd-exp
Users that are interested in torchmd-exp are comparing it to the libraries listed below
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years 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
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆57Updated last month
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 8 months ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆29Updated 2 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 4 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A universal ML model to predict molecular dynamics trajectories with long time steps☆31Updated this week
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- Endstate corrections from MM to QML potential☆14Updated last year
- ☆22Updated 6 months ago
- OpenFF NAGL☆19Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- AIMNet-NSE model☆46Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Force-field-enhanced Neural Networks optimized library☆78Updated last month