First principles calculation
A simulation method that predicts the properties of substances such as chemical compounds by using electron state theory based in quantum mechanics. It is capable of accurately predicting physical properties without using experimental parameters. It imposes an extremely large computational burden compared with other computation methods.
 Previous technology
General AMBER Force Field 1.8 (GAFF 1.8), the de-facto standard potential energy parameter set.
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Date: 07 May, 2018
City: Tokyo and Kawasaki, Japan
Company: Fujitsu Laboratories Ltd. ,Fujitsu Limited