energy conservation during a QMMM run
akoh... at gmail.com
Fri Apr 18 01:51:32 UTC 2008
On Apr 17, 5:48 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> 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).
... and to add to this. i'd suggest to also first try to
figure out how to do the QM and the MM separately and find
out the proper parameters for each (i.e. do an isolated system
Quickstep/DFT MD of 3 QM waters, and a bulk 32-water all classical).
once both of them work and you have understood what the QM/MM
does, you should have a better chance to get it right.
just guessing what to do may get you a working simulation
eventually, but you'll never know whether it is a correct one.
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