OpenFreeEnergy / feflowLinks
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
☆15Updated last week
Alternatives and similar repositories for feflow
Users that are interested in feflow are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆41Updated last week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆32Updated 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
- OpenFF NAGL☆19Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆28Updated 3 months ago
- ☆41Updated last year
- ☆30Updated 3 weeks ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 4 months ago
- Robust Equilibration Detection☆26Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- 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
- An automated framework for generating optimized partial charges for molecules☆39Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆44Updated 3 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last week
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- The MDAnalysis Toolkits Registry☆19Updated last week