Ghemical
Ghemical is an open-source computational chemistry software used to edit, view and analyze molecular systems. It supports various quantum chemical methods and molecular mechanics force fields for running simulations and calculations.
chemistry
quantum-chemistry
molecular-modeling
molecular-dynamics
computational-science
Ghemical: Open-Source Computational Chemistry Software
Edit, view, and analyze molecular systems with Ghemical, an open-source computational chemistry software supporting quantum chemical methods and molecular mechanics force fields for simulations and calculations.
What is Ghemical?
Ghemical is a free, open-source computational chemistry software used to visually edit, display, and analyze molecular systems. Some of its key features include:
- 2D and 3D molecular editor for creating and editing molecular structures
- Support for various file formats like PDB, Mol2, XYZ, and more
- Visualization of molecular orbitals and electron densities
- Implementation of quantum chemical methods and molecular mechanics force fields for running simulations and calculations
- Analysis tools for properties, energies, geometries, spectra, etc.
Ghemical aims to provide an easy-to-use graphical interface for computational chemistry. Its modular design allows new computational methods and model potentials to be added. Ghemical can serve as a good alternative to commercial chemical modeling and computational software for researchers, educators, and students looking for an open-source option.
Ghemical Features
Features
- Molecular modeling and computational chemistry
- Supports various quantum chemical methods and molecular mechanics force fields
- Editing, visualization and analysis of molecular systems
- Geometry optimization and conformational analysis
- Transition state searches
- Molecular dynamics simulations
- Vibrational analysis and thermochemistry
- UV/Vis and IR spectra simulations
- Batch processing and automation
Pricing
- Open Source
Pros
Free and open source
Cross-platform availability
User-friendly graphical interface
Support for many file formats
Modular and extensible architecture
Active community support
Cons
Limited selection of computational methods compared to commercial packages
Steep learning curve for new users
Development has stalled in recent years
Lacks some advanced analysis tools
User interface feels dated
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