QChASM / SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
☆22Updated last week
Related projects ⓘ
Alternatives and complementary repositories for SEQCROW
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆19Updated 5 years ago
- ☆57Updated this week
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆41Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆28Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- sTDA-xTB Hamiltonian for ground state☆16Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆43Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 4 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆26Updated this week
- ☆16Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- 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…☆51Updated 6 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- ☆26Updated 2 years ago
- ☆10Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- QM-based enzyme model generation and validation.☆11Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago