DEShawResearch / viparr-ffpublicLinks
Public domain forcefields for viparr
☆17Updated 3 years ago
Alternatives and similar repositories for viparr-ffpublic
Users that are interested in viparr-ffpublic are comparing it to the libraries listed below
Sorting:
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week
- Adding hydrogens to molecular models☆45Updated 8 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago
- Robust Equilibration Detection☆22Updated 2 months ago
- OpenFF NAGL☆16Updated 3 weeks ago
- ☆37Updated 10 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆54Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆71Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- Force Fields☆64Updated 5 months ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆48Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last 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…☆53Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆22Updated last week
- ☆12Updated last year
- 📐 Symmetry-corrected RMSD in Python☆99Updated 2 months ago
- Endstate corrections from MM to QML potential☆13Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanics☆73Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago