QChASM / SEQCROWLinks
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
☆28Updated last month
Alternatives and similar repositories for SEQCROW
Users that are interested in SEQCROW are comparing it to the libraries listed below
Sorting:
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated this week
- Python program for modelling and simulating polymers.☆37Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 2 weeks ago
- ☆60Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated last week
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 6 months ago
- ☆17Updated 8 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆51Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- Mindless molecule generator in a Python package.☆37Updated 2 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆39Updated 2 months ago
- ☆22Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 10 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- AI-enhanced computational chemistry☆95Updated 2 weeks ago