openmm / openmm-xtbLinks
OpenMM plugin to interface with XTB
☆16Updated 6 months ago
Alternatives and similar repositories for openmm-xtb
Users that are interested in openmm-xtb are comparing it to the libraries listed below
Sorting:
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 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
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years 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
- High-performance operations for neural network potentials☆93Updated 6 months ago
- OpenFF NAGL☆17Updated last week
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- Package for consistent reporting of relative free energy results☆39Updated 2 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆52Updated 2 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Adding hydrogens to molecular models☆48Updated 9 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated last week
- Endstate corrections from MM to QML potential☆13Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 7 months ago
- Force-field-enhanced Neural Networks optimized library☆57Updated 3 weeks ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- An automated framework for generating optimized partial charges for molecules☆38Updated this week
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated 3 weeks ago
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆18Updated last week