patrickfuchs / buildHLinks
Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.
☆15Updated 3 years ago
Alternatives and similar repositories for buildH
Users that are interested in buildH are comparing it to the libraries listed below
Sorting:
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 3 months ago
- The MDAnalysis Toolkits Registry☆19Updated last week
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated 2 weeks ago
- Lab policies, training, style guides, etc.☆35Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Package for consistent reporting of relative free energy results☆41Updated last week
- Hands-on workshop showing good software development practices to create a Python package.☆42Updated 6 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- Robust Equilibration Detection☆26Updated 4 months ago
- TUPÃ: Electric field analyses for molecular simulations☆23Updated 8 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆34Updated 4 months ago
- ☆11Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆35Updated 6 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago