OpenFreeEnergy / cinnabarLinks
Package for consistent reporting of relative free energy results
☆41Updated last week
Alternatives and similar repositories for cinnabar
Users that are interested in cinnabar are comparing it to the libraries listed below
Sorting:
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated this week
- OpenFF NAGL☆19Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆33Updated 4 months ago
- ☆41Updated last year
- ☆30Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆44Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Updated this week
- Robust Equilibration Detection☆26Updated 4 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…☆55Updated last year
- OpenMM plugin to interface with PLUMED☆73Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆33Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated this week
- ☆65Updated 5 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago