The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

Mones, Letif ; Jones, Andrew ; Götz, Andreas W. ; Laino, Teodoro ; Walker, Ross C. ; Leimkuhler, Ben ; Csányi, Gábor ; Bernstein, Noam

Journal of computational chemistry, 2015-04, Vol.36 (9), p.633-648 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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