Software Listing of Author : "Agile Molecule"

The Ascalaph Designer application was developed for molecular models and simulations. Using this application you can simulate, molecular graphics, optimization, molecular dynamics, quantum chemistry. Features: 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 Energy...

  • Platform: WinOther

Ascalaph Graphics is a handy, easy-to-use program designed to provide a graphical interface of the system. The program includes the window interface and three-dimensional graphics of molecular models. Ascalaph Graphics shows molecular models in separate windows. Each window has two cameras, which allow the model to be simultaneously visualized from two sides and in different graphic modes. The subwindow can be opened by dragging the splitter in the right corner of each graphical window. FEATURES: · Molecular graphics in multiple windows · Molecular model building · Multiple time step integration · Calculations on clusters with aid of MDynaMix · Flexible SPC water model

  • Platform: WinOther

The Ascalaph Quantum package provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS / Firefly. Quantum calculations are performed using the PC GAMESS program. FEATURES: Energy calculations : · Energy calculation mode is controlled by selecting the basis and method to account for electron correlation. Optimization: · Geometry optimization is a routine job. The optimization cannot be applied to arbitrary geometry. First, the initial geometry should be close to the desired. There should be no considerable overlapping of valance-unbound atoms. The bonds should be of realistic length. Properties calculations: · Since of the quantum mechanical module is included in the molecular mechanics package, electrostatic calculations are given particular attention. The Electrostatics mode allows the...

  • Platform: WinOther
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