[CP2K-user] [CP2K:17199] Bulk water MD, PM6-FM and full PBC

[Ivan Gladich]

Dear Thomas

Thank you very much
I am going to test it

Best and thank you again

Ivan


> On 21 Jun 2022, at 11:10 AM, Thomas Kühne <tkuehne at gmail.com> wrote:
> 
> Dear Ivan and Ruel, 
> 
> please find a sample input that we have used for a related system attached - maybe it’s helpful. 
> 
> Best, 
> Thomas
> 
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> <PM6FM.inp>
> 
>> Am 12.06.2022 um 10:27 schrieb Ruel <ruel.cedeno28 at gmail.com <mailto: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 <mailto:thomas.kuehne at upb.de>
> +49/(0)5251/60-5726
> 
> 
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