Ascalaph

Ascalaph is a general purpose molecular modelling suite. The project was named after the Ascalaphus (owlfly). Ascalaph designed for classical molecular mechanics in Force Fields of AMBER/OPLS functional form. In such form the molecules are represented as the soft balls, connected with the aid of the springs. Each atom has partial electric charge and it interacts with other atoms by means of van der Waals forces. Ascalaph features include:

* Molecular graphics.
* Model building. Several interactive tools allow constructing molecular models appropriate for both molecular dynamics simulations and quantum calculations.
* Molecular dynamics with fourth order symplectic integrator and Berendsen thermostat.
* Interoperability with Nanotube Modeler.
* pdb, hin, mol2, mlm, xyz files formats.
* Quantum chemistry with aid of PC GAMESS
* United-atom OPLS and all-atom AMBER94 force fields.
* Interoperability with MDynaMix molecular dynamics.
* Hardware-accelerated simulations with aid of NVIDIA CUDA technology.

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