jthorton / de-forcefieldsLinks
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
☆23Updated 3 weeks ago
Alternatives and similar repositories for de-forcefields
Users that are interested in de-forcefields are comparing it to the libraries listed below
Sorting:
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆30Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- OpenFF NAGL☆17Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated 3 weeks ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 9 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆22Updated 2 months ago
- ☆39Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Endstate corrections from MM to QML potential☆13Updated last year
- Robust Equilibration Detection☆25Updated 3 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆19Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- ☆13Updated 2 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 4 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 3 months ago