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GPU Computing Case Study Molecular Modeling Applications Ks Uiuc Form
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People also ask
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What is the PES in molecular dynamics?
A potential energy surface (PES) or energy landscape describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. -
What is a potential in molecular dynamics?
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion an- gles, and Lennard-Jones interactions of which molecules are made. -
What is empirical potential?
Empirical potentials are approximations of the potential energy surface for physical systems. -
What is the empirical energy function?
Empirical energy functions describe the energy of the molecule as a function of the atomic coordinates (Némethy, Pottie, and Scheraga, 1983; Lifson and Stern, 1982; Karplus and Petsko, 1990; Brooks et al., 1983; Weiner et al., 1984; Burkert and Allinger, 1982). -
What is GPU Modelling?
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. Ionic liquid simulation on GPU (Abalone) In 2007, NVIDIA introduced video cards that could be used not only to show graphics but also for scientific calculations. -
What is the empirical potential in molecular dynamics?
Empirical potentials Most force fields in chemistry are empirical and consist of a summation of bonded forces associated with chemical bonds, bond angles, and bond dihedrals, and non-bonded forces associated with van der Waals forces and electrostatic charge.
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