[CP2K-user] [CP2K:17132] Re: Bulk water MD, PM6-FM and full PBC

[Ruel]

Hi Ivan, did you manage to get PM6-FM method to work with PBC? I have also 
the same problem of broken O..H bonds.
Ruel

On Thursday, September 30, 2021 at 1:19:32 PM UTC+2 igladi... at gmail.com 
wrote:

> Dear CP2K users
>
>  I would like to perform a bulk water simulation using PM6-FM 
> semiempirical method. My goal is to have a flavor of a chemical reaction 
> between organics in bulk water and, afterward, refine it at DFT-MD level.
>
> I am a newbie on semiempirical methods. I used PM6-FM because it seems 
> appropriate for liquid system
>
> (https://groups.google.com/g/cp2k/c/BjBMWoq0doE/m/QADgmxMhAQAJ )
>
>  I started inspired by some examples in CP2k github. I made two attempts, 
> but both give me unreasonable results
>
>  1)    A water cluster in vacuum at 300 K. After a short while, the system 
> "kind of freezes" and nothing is moving
>
>  2)    A bulk water box in PBC: after a short while all hydrogens detach 
> from the water oxygen
>
>  Thus, Is it possible to perform semiempirical  (PM6-FM or other) MD in 
> full PBC? Does anyone have a successful input to share or point that  I can 
> use as a starting point?
>
>  I attach my inputs if someone is interested to check.
>
> The initial configuration was taken from an equilibrated water box of 1.9 
> nm X 1.9nm X 1.9nm equilibrated at  classical MD at 1 bar and 300 K
>
>  Thank you very much for any possible help or suggestion
>
> Best regards
>
> Ivan
>

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