IBM / trajcastLinks
TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
☆56Updated last month
Alternatives and similar repositories for trajcast
Users that are interested in trajcast are comparing it to the libraries listed below
Sorting:
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆55Updated last week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 6 months ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- ☆43Updated last month
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- A package for all physics based/related models☆53Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 3 weeks ago
- ☆65Updated 3 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆93Updated 2 weeks ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- ☆39Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- MACE-OFF23 models☆53Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- LoQI: Low Energy QM Informed Conformer Generation☆42Updated 2 weeks ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- Robust Equilibration Detection☆26Updated 2 months ago
- ☆15Updated 3 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated 3 weeks ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago