MDAnalysis / panedrLinks
Reads Gromacs EDR file to populate a pandas dataframe
☆33Updated last month
Alternatives and similar repositories for panedr
Users that are interested in panedr are comparing it to the libraries listed below
Sorting:
- Parallel algorithms for MDAnalysis☆31Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Automatic MARTINI parametrization of small organic molecules☆70Updated 6 months ago
- Python bindings for TNG file format☆13Updated last month
- Physical validation of molecular simulations☆57Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Dihedral scanner with wavefront propagation☆35Updated 7 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆82Updated last week
- Main code repository for FATSLiM☆23Updated 3 years ago
- MDAnalysis wrapper around Packmol☆34Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated last year
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- Python version of the modified Seminario method code☆16Updated 5 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- ☆11Updated 4 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- ☆76Updated 11 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆23Updated 6 years ago