IBM / trajcastLinks
TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
☆60Updated 4 months ago
Alternatives and similar repositories for trajcast
Users that are interested in trajcast are comparing it to the libraries listed below
Sorting:
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆52Updated 9 months ago
- A package for all physics based/related models☆54Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated this week
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆45Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆34Updated 2 weeks ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Updated 2 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 5 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- ☆43Updated last year
- ☆65Updated 6 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- AIMNet-NSE model☆47Updated 2 years ago
- Diffusion model for transition state prediction☆46Updated 2 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆30Updated 4 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- ☆13Updated 6 months ago
- Molecular Library Toolbox☆63Updated 2 weeks ago
- Robust Equilibration Detection☆26Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆33Updated last month
- ☆36Updated last year
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Automatic Mutual Information Noise Omission☆15Updated last year
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago