[CP2K:959] energy conservation during a QMMM run
teodor... at gmail.com
Thu Apr 17 21:48:05 UTC 2008
On 17 Apr 2008, at 20:14, Csilla Varnai wrote:
> QMMM calculations, I didn't entirely understand what I should do.
may I suggest you to go through some theory before running some input
These papers are the most representative for the QMMM in CP2K:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).
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