OpenFreeEnergy / feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
☆12Updated 3 weeks ago
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
- Robust Equilibration Detection☆19Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- ☆26Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 7 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆26Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 3 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 6 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆65Updated this week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- the simple alchemistry test set☆9Updated 2 months ago
- Density based object completion over PBC.☆27Updated 3 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- ☆33Updated 6 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago