arose / simpletrajLinks
Simple library for reading trajectory coordinates
☆18Updated 9 years ago
Alternatives and similar repositories for simpletraj
Users that are interested in simpletraj are comparing it to the libraries listed below
Sorting:
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- Weighted Ensemble simulation framework in Python☆59Updated last week
- OpenMM plugin to interface with PLUMED☆74Updated 2 weeks ago
- Source code for HOLE program.☆37Updated last year
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆185Updated 4 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Updated 2 months ago
- An open set of tools for automating tasks relating to small molecules☆69Updated 4 years ago
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Describe and apply transformation on molecular structures and topologies☆135Updated last week
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆75Updated last year
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- A tool for setting up free energy simulations.☆36Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Chemical perception tree automated exploration tool.☆19Updated 7 years ago
- Installable VMD as a python module☆148Updated 7 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆151Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- Tools for creating, analyzing and visualizing Conformation Space Networks☆17Updated 3 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- ☆62Updated last month