bowman-lab / ensparaLinks
Modeling molecular ensembles with scalable data structures and parallel computing
☆37Updated 2 months ago
Alternatives and similar repositories for enspara
Users that are interested in enspara are comparing it to the libraries listed below
Sorting:
- Modeling with limited data☆59Updated 2 weeks ago
- ☆80Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆73Updated last month
- An application for configuring and running simulations with OpenMM☆76Updated 2 months ago
- Weighted Ensemble simulation framework in Python☆58Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week
- Trusted force field files for gromacs☆65Updated last year
- STORMM: Structure and TOpology Replica Molecular Mechanics☆82Updated 3 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 3 months ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- FreeSASA Python Module☆58Updated 4 months ago
- ☆59Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- ☆44Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated last month
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- ☆69Updated last year
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 5 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- ☆47Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Force Fields☆66Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆65Updated 5 months ago
- ☆40Updated last year