MDAnalysis / panedrLinks
Reads Gromacs EDR file to populate a pandas dataframe
☆33Updated 9 months ago
Alternatives and similar repositories for panedr
Users that are interested in panedr are comparing it to the libraries listed below
Sorting:
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Parallel algorithms for MDAnalysis☆31Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 11 months ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Physical validation of molecular simulations☆56Updated last month
- Automatic MARTINI parametrization of small organic molecules☆68Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Python bindings for TNG file format☆13Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆91Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆79Updated this week
- Python version of the modified Seminario method code☆16Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- OpenMM plugin to define forces with neural networks☆33Updated 5 years ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 2 weeks ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- ☆60Updated last month
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆95Updated 2 months ago