CurtisColwell / StrainVizLinks
Strain Visualization for Inherently Strained Organic Molecules
☆23Updated 2 years ago
Alternatives and similar repositories for StrainViz
Users that are interested in StrainViz are comparing it to the libraries listed below
Sorting:
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- Enable cheminformatics and quantum chemistry☆76Updated last year
- How to make images for publication using VMD☆38Updated 4 years ago
- ☆61Updated 3 months ago
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆88Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆115Updated this week
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆38Updated 4 years ago
- Experimental and calculated small molecule hydration free energies☆124Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated last week
- Martini 3 small molecule database☆66Updated 2 weeks ago
- Automatic MARTINI parametrization of small organic molecules☆69Updated 4 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- ☆36Updated last month
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- psi4+RDKit☆102Updated 5 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- eChem: Jupyter book on theoretical chemistry☆108Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 3 months ago
- Python program for modelling and simulating polymers.☆39Updated 3 weeks ago
- ☆52Updated last week
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 4 months ago