bio-phys / BioEnLinks
BioEn - Bayesian Inference Of ENsembles
☆20Updated last year
Alternatives and similar repositories for BioEn
Users that are interested in BioEn are comparing it to the libraries listed below
Sorting:
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆204Updated this week
- View proteins and trajectories in the terminal☆110Updated 5 years ago
- ☆71Updated 3 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Modeling with limited data☆59Updated 2 months ago
- 📐 Symmetry-corrected RMSD in Python☆103Updated 2 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 2 months ago
- ☆56Updated 2 years ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆65Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆25Updated last year
- High level API for using machine learning models in OpenMM simulations☆126Updated 3 weeks ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- A primer on statistical mechanics for biochemists☆47Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated this week
- A comprehensive toolkit for predicting free energies☆56Updated 8 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- Force Fields☆65Updated 8 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Describe and apply transformation on molecular structures and topologies☆120Updated 2 weeks ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 7 months ago
- Calculation of interatomic interactions in molecular structures☆107Updated last year