torchmd / torchmd-net-legacyLinks
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
☆11Updated 4 years ago
Alternatives and similar repositories for torchmd-net-legacy
Users that are interested in torchmd-net-legacy are comparing it to the libraries listed below
Sorting:
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- 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…☆55Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- ☆30Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- ☆44Updated 3 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆55Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆24Updated 2 months ago
- OpenFF NAGL☆19Updated this week
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 2 months ago
- ☆13Updated 6 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Adaptive string method implementation in AmberTools23 and Amber22☆13Updated 10 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago