MDAnalysis / panedr
Reads Gromacs EDR file to populate a pandas dataframe
☆31Updated 4 months ago
Alternatives and similar repositories for panedr:
Users that are interested in panedr are comparing it to the libraries listed below
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 6 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 6 months ago
- Python bindings for TNG file format☆13Updated 4 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Best Practices article intended for LiveCoMS☆38Updated 5 years ago
- Main code repository for FATSLiM☆21Updated 3 years ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆24Updated 3 years ago
- Parallel algorithms for MDAnalysis☆31Updated 7 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- ☆57Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 8 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 3 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 6 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Automatic MARTINI parametrization of small organic molecules☆65Updated 3 months ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated 2 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- An example of how to write a plugin for OpenMM☆31Updated last year