OpenFreeEnergy / gufe
grand unified free energy by OpenFE
☆29Updated last week
Related projects: ⓘ
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆23Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆59Updated this week
- OpenFF NAGL☆12Updated last week
- An automated framework for generating optimized partial charges for molecules☆31Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated 11 months ago
- A comprehensive toolkit for predicting free energies☆49Updated 3 weeks ago
- Physical validation of molecular simulations☆55Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆30Updated this week
- 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…☆49Updated 4 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆20Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆28Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 8 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- ☆31Updated 2 weeks ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆54Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 11 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 2 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆15Updated last month
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated last year
- ☆25Updated 5 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆69Updated this week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated last week
- Dihedral scanner with wavefront propagation☆31Updated 5 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆54Updated last week