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 3 weeks ago
Alternatives and similar repositories for SEQCROW
Users that are interested in SEQCROW are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated 2 weeks ago
- ☆60Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 weeks ago
- ☆36Updated 9 months ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Python program for modelling and simulating polymers.☆36Updated 2 weeks 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
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- fast functionalisation of molecules☆36Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- ☆10Updated 5 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 5 months 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
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated last week
- ☆17Updated 8 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- Utilities for molecular volume calculation☆10Updated 7 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month