gbouvignies / ChemEx
ChemEx is an analysis program for chemical exchange detected by NMR.
☆31Updated this week
Alternatives and similar repositories for ChemEx:
Users that are interested in ChemEx are comparing it to the libraries listed below
- OpenMM plugin to interface with PLUMED☆66Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- Martini 3 small-molecule database☆57Updated 6 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Automatic MARTINI parametrization of small organic molecules☆65Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆52Updated last year
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆53Updated 2 months ago
- LOOS: a lightweight object-oriented structure analysis library☆124Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Experimental and calculated small molecule hydration free energies☆114Updated 2 years ago
- LiveCoMS GROMACS Tutorials Paper☆112Updated 5 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Source code for HOLE program.☆34Updated 6 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆34Updated 3 years ago
- The pDynamo molecular modeling and simulation program☆36Updated 2 weeks ago
- Force fields in various formats☆26Updated 10 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- 📐 Symmetry-corrected RMSD in Python☆92Updated 3 months ago
- Describe and apply transformation on molecular structures and topologies☆107Updated this week
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆59Updated 3 years ago
- GridMAT-MD membrane analysis program☆24Updated 6 years ago
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆27Updated 11 months ago
- Collection of interaction and molecule parameters for the Martini3 force-field☆12Updated 2 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated this week