[CP2K-user] [CP2K:17193] Bulk water MD, PM6-FM and full PBC

[Thomas Kühne]

Dear Ivan and Ruel, 

please find a sample input that we have used for a related system attached - maybe it’s helpful. 

Best, 
Thomas

> Am 12.06.2022 um 10:27 schrieb Ruel <ruel.cedeno28 at gmail.com>:
> 
> 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 <http://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 <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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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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