OpenFreeEnergy / feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
☆12Updated this week
Alternatives and similar repositories for feflow:
Users that are interested in feflow are comparing it to the libraries listed below
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆26Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆16Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- OpenFF NAGL☆16Updated this week
- ☆26Updated 3 weeks ago
- This package contains tools for setting up hybrid-topology FE calculations☆27Updated 3 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago
- Robust Equilibration Detection☆20Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 8 months ago
- ☆33Updated 7 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Density based object completion over PBC.☆28Updated 4 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- the simple alchemistry test set☆9Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 4 months ago
- An automated framework for generating optimized partial charges for molecules☆35Updated this week
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Automated calculation of cavity in molecular cages☆18Updated 3 weeks ago
- The MDAnalysis Toolkits Registry☆17Updated last week
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 2 years ago
- Endstate corrections from MM to QML potential☆12Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A tutorials suite for BioSimSpace.☆24Updated this week
- ☆43Updated 3 years ago