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…
☆53Updated last year
Alternatives and similar repositories for Ensembler
Users that are interested in Ensembler are comparing it to the libraries listed below
Sorting:
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated last week
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- ☆44Updated 3 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year