Re: [gmx-users] Simulating different pH values of water

[Kester Wong]

Hi Tsjerk, 

Thanks for your reply. I want to study the effect of pH on the wetting behaviour of water nanodroplet on graphene, the contact angle especially.

For acidic solution, H and Cl ions are included in the water model, whereas for a high pH solution, there will be Na and OH ions, for instance.

I am aware that a lot of quantum mechanics studies have been put into obtaining the H2O-carbon interaction properties with MP2 level accuracy.

Using polarisable force field in this case might capture the properties of the charged ions, however, I am concerned if this approach is appropriate.

Any feedback is greatly appreciated.

Regards,

Kester

--------- 원본 메일 ---------

보낸사람 : Tsjerk Wassenaar <tsje...@gmail.com>
받는사람 : Discussion list for GROMACS us <gmx-us...@gromacs.org>
받은날짜 : 2014년 8월 21일(목) 14:37:55
제목 : Re: [gmx-users] Simulating different pH values of water

Hi Kester,

You do realize that water is odd quantum stuff, with oxygens going about in
a sea of protons? The main way to move a free proton is to rewire the O-H
bonds. What effects do you want investigate with your simulations? That
determines what setup you need.

Cheers,

Tsjerk
On Aug 21, 2014 6:46 AM, "Kester Wong"  wrote:

> Dear all,
>
>
> This might not be relevant to MD technicalities, but I guess I should give
> it a shot.
>
>
> I would like to simulate water droplets at different pH values.
>
> However, knowing that a realistic system would need 180k water molecules
> to mimic a pH of 7.
>
> Is there another viable approach that I can use to simulate water droplets
> from low to high pH values?
>
>
> The original question was posted here:
>
>
> https://www.researchgate.net/post/How_can_I_calculate_the_number_of_molecules_with_respect_to_the_pH-value_in_solution?_tpcectx=subscription_feed#53f576d7d4c11805568b469c
>
>
>
> Regards,
>
> Kester
>
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