[gmx-users] SPC model hydrogen bonding

[João Henriques]

"Is my simulation wrong or SPC give similar values. Please give a
suggestion."

My suggestion is that you look at the extensive literature on bulk water
simulations using the SPC water model (and other more recent and accurate
water models for bulk water studies). There have been studies on the SPC
water model since the 80's. Also, the specific way you calculate the mean
no. of H-bonds influences the results. You'll see that the reported numbers
vary from paper to paper, depending on their definition of H-bond.

J

On Thu, Dec 14, 2017 at 6:53 AM, atb files <atbfiles at zoho.com> wrote:

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>             Hello Experts,I did a simulation for bulk SPC water. I got
> water hydrogen bonding of ~1.7 per water molecule, for hydrogen bonding
> radius of 0.35 nm and 60 degrees, at 310K and 1 bar. Experimental data
> shows observed hydrogen bonding of 3.5-4.0 at 310K. Is my simulation wrong
> or SPC give similar values. Please give a suggestion. ThanksSent using Zoho
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