tbereau / auto_martiniLinks
Automatic MARTINI parametrization of small organic molecules
☆71Updated 6 months ago
Alternatives and similar repositories for auto_martini
Users that are interested in auto_martini are comparing it to the libraries listed below
Sorting:
- Martini 3 small molecule database☆68Updated 2 months ago
- ☆78Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆72Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated last month
- Experimental and calculated small molecule hydration free energies☆128Updated 3 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆41Updated 4 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Density based object completion over PBC.☆30Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- A Python package for calculating molecular features☆212Updated 2 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Automatic Mutual Information Noise Omission☆15Updated last year
- Python version of the modified Seminario method code☆16Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆109Updated this week
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆44Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- ☆65Updated 5 months ago
- ☆59Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Robust Equilibration Detection☆26Updated 3 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year