project-gemmi / gemmiLinks
macromolecular crystallography library and utilities
☆305Updated this week
Alternatives and similar repositories for gemmi
Users that are interested in gemmi are comparing it to the libraries listed below
Sorting:
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆326Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆335Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆305Updated 2 months ago
- HTMD: Programming Environment for Molecular Discovery☆268Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆372Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆191Updated 2 years ago
- Biomolecular simulation trajectory/data analysis.☆161Updated 2 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆283Updated last month
- Visual Interactive Analysis of Molecular Dynamics☆314Updated last week
- Python interface of cpptraj☆184Updated this week
- Software for macromolecular model-building☆151Updated last week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆241Updated 6 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆228Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆455Updated last week
- PDBFixer fixes problems in PDB files☆605Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆217Updated 2 weeks ago
- C-library for calculating Solvent Accessible Surface Areas☆168Updated 3 weeks ago
- Cloud-based molecular simulations for everyone☆459Updated last month
- A Python Package for Protein Dynamics Analysis☆515Updated last week
- OpenMM plugin to define forces with neural networks☆216Updated 9 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆160Updated this week
- An open library for the analysis of molecular dynamics trajectories☆677Updated this week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆285Updated last month
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆183Updated 3 months ago
- Software for biomolecular electrostatics and solvation calculations☆118Updated last year
- Reduce - tool for adding and correcting hydrogens in PDB files☆159Updated 6 months ago
- Collective variables library for molecular simulation and analysis programs☆235Updated this week
- Describe and apply transformation on molecular structures and topologies☆127Updated last week
- Experiments with expanded ensembles to explore chemical space☆195Updated last month
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆208Updated last week