jthorton / de-forcefieldsLinks
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
☆25Updated 4 months ago
Alternatives and similar repositories for de-forcefields
Users that are interested in de-forcefields are comparing it to the libraries listed below
Sorting:
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆33Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated this week
- Package for consistent reporting of relative free energy results☆41Updated this week
- OpenFF NAGL☆19Updated this week
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 2 weeks ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- ☆41Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆18Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Robust Equilibration Detection☆26Updated 4 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated 2 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆57Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- Endstate corrections from MM to QML potential☆14Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- ☆31Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 4 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Updated 4 months ago