patrickfuchs / buildH
Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.
☆14Updated last year
Related projects ⓘ
Alternatives and complementary repositories for buildH
- Physical validation of molecular simulations☆55Updated last month
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated 3 weeks ago
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 5 months ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated this week
- MDAnalysis tool to calculate membrane curvature.☆29Updated 2 months ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆25Updated 4 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆19Updated 6 years ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Advanced toolkit for binding free energy calculations☆31Updated 3 weeks ago
- Repository for Chemical Perception Sampling Tools☆19Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 3 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 2 months ago
- the simple alchemistry test set☆9Updated 4 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆32Updated this week
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- ☆31Updated 2 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆41Updated 3 years ago
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Lab policies, training, style guides, etc.☆35Updated 7 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- Main code repository for FATSLiM☆21Updated 2 years ago
- ☆9Updated last year
- Python version of the modified Seminario method code☆16Updated 3 years ago