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QM/MM approaches in CPMD
tutta la verità sulle opzioni binarie Emiliano Ippoliti
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Köp Atarax 25 mg ingen recept Abstract: The CPMD code is a highly efficient massively parallel first-principles (quantum) molecular dynamics software package. It can scale up to a few million threads with extremely high efficiency. However, even with such a massively parallel approach, first-principles based simulations are limited to several hundred or, at most, a few thousand atoms. Simulations of biology-related systems will require working with hundreds of thousands of atoms at once which is not feasible using first-principles codes.