Building and editing molecular models, geometry optimizations and molecular dynamics simulations require dedicated programs especially designed to perform such operations and here is where Ascalaph Designer comes in handy. The application is able to display molecular models in separate windows, thus viewing them simultaneously from two sides and in different graphic modes. Additionally, you can compare them with ease. The main window of Ascalaph Designer is intuitive and easy to work with. It allows you to quickly analyze the temperature, pressure, intermolecular energy and LJ corrections for each molecule, as well as delete atoms or restraints. The left panel allows you to choose the theme you are interested in such as ‘Liquid in periodic box’, ‘DNA with implicit water’ or ‘Quantum calculations’, then apply it to your models. By accessing the View menu, you are able to change the visualization mode according to your needs. The CPK style is set as default, which gives a more realistic overview of the molecule in space. However, you can easily choose between ‘Wire Frame’, ‘Wire Frame CPK’, ‘Ball and Stick’ or ‘Stick’. The first style is convenient when you need to analyze large molecules, especially when it comes to viewing proteins. The ‘Ball and Stick’ mode can be used when you need to edit and construct the molecule structure, since atoms and bonds are clearly visible. Finally, the ‘Wire Frame CPK’ style combines the advantages of the aforementioned modes, thus being the most convenient one. Quite interesting at this application is that it enables you to generate regular lattices from molecules. You can invoke the proper option from the Build menu and select the Crystal option. You are able to set either the lattice parameters or the vectors according to your needs, then press the Apply button in order to finalize the crystal generation. To conclude, Ascalaph Designer proves to be an effective application that comes in handy for users who need to simulate molecular graphics or play with quantum chemistry..
The Ascalaph Designer is a handy application that was developed for molecular models and simulations. With the use of this accessible application you can simulate molecular graphics, perform optimization and molecular dynamics operations or play with quantum chemistry.
Here are some key features of “Ascalaph Designer”:
- Molecular graphics
- Multiple windows
- Two cameras per model
- CPK, Wire frame, Stick, Ball and Stick and CPK Wire frame styles
- Molecular model building
- Crystal builder
- Chain Builder
- Drawing by mouse
- Geometry editing
- Preliminary optimization (Ad hoc)
- Quantum optimization
- Nanotubes examples
- Clashes removing
- Geometry optimization with conjugate gradient methods
- Molecular dynamics
- Multiple time step integration
- Fourth order integration
- Supercomputer calculations with aid of MDynaMix
- Flexible SPC water model
- Implicit water model
- Quantum chemistry with aid of CP2K and PC GAMESS/Firefly
- Potential Derived Charges
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