[CP2K:/] Re: energy conservation during a QMMM run

[Csilla Varnai]

OK. Yes, that makes sense.
Thanks,

Csilla
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
>> file?
>> 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.
>
> cheers,
>    axel.
>>
>> Teo
> >