mdtraj / nmaLinks
Normal Mode Analysis for Macromolecules
☆17Updated 8 years ago
Alternatives and similar repositories for nma
Users that are interested in nma are comparing it to the libraries listed below
Sorting:
- Utilities for interacting with PubChem☆17Updated 10 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆26Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- GNN models and Datasets for Halogen BDEs☆9Updated last year
- Get access to our MD data files.☆29Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆44Updated 3 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 6 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Model Evaluation Toolkit☆27Updated 6 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated 2 weeks ago
- Integrating Molecular Simulation and Experimental Data☆24Updated 3 years ago