philipturner / openmm-metalLinks
OpenMM Metal Plugin
☆15Updated last year
Alternatives and similar repositories for openmm-metal
Users that are interested in openmm-metal are comparing it to the libraries listed below
Sorting:
- Infrastructure to implement and train NNPs☆18Updated last week
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated 3 weeks ago
- Run OpenMM with forces provided by any Python program☆36Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 7 months 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
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆52Updated 3 months ago
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated last year
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 8 months ago
- Sire Molecular Simulations Framework☆59Updated last week
- STORMM: Structure and TOpology Replica Molecular Mechanics☆79Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- ☆70Updated 3 weeks ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- OpenFF NAGL☆17Updated 2 weeks ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆55Updated 7 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
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago