[CP2K:/] Re: energy conservation during a QMMM run
cv... at cam.ac.uk
Fri Apr 18 21:08:06 UTC 2008
OK. Yes, that makes sense.
On 18 Apr 2008, at 02:51, Axel wrote:
> 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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