rinikerlab / EnsemblerLinks
Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, co…
☆55Updated last year
Alternatives and similar repositories for Ensembler
Users that are interested in Ensembler are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆41Updated last week
- Standalone charge assignment from Espaloma framework.☆46Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Δ-QML for medicinal chemistry☆106Updated 9 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated 2 weeks ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28Updated 5 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆65Updated 6 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆44Updated 3 years ago
- ☆31Updated 2 years ago
- ☆43Updated last year
- Fragment molecules for quantum mechanics torsion scans☆47Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago