Wyniki wyszukiwania dla: INTERNAL FORCES
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Wyniki wyszukiwania dla: INTERNAL FORCES
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Dane BadawczeThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...