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:
- Package for consistent reporting of relative free energy results☆39Updated last month
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆65Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆43Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- ☆10Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆68Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆26Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆28Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆44Updated last week
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 8 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆44Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated 3 weeks ago