torchmd / torchmd-net-legacyLinks
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
☆11Updated 3 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:
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Fragment molecules for quantum mechanics torsion scans☆45Updated last week
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆34Updated this week
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- ☆44Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆52Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- 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…☆53Updated last year
- ☆29Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- AIMNet-NSE model☆45Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 8 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last month
- ☆29Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆29Updated last month