openforcefield / openff-naglLinks
OpenFF NAGL
☆17Updated last week
Alternatives and similar repositories for openff-nagl
Users that are interested in openff-nagl are comparing it to the libraries listed below
Sorting:
- Package for consistent reporting of relative free energy results☆39Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated 2 weeks ago
- An automated framework for generating optimized partial charges for molecules☆38Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Partial Charge assignment for Molecular Dynamics☆20Updated last week
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆29Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆36Updated this week
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated 2 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago