Re: how to switch off hydrogen bonds in TIP4P/2005 water

From: Jeff Comer (jeffcomer_at_gmail.com)
Date: Sat May 25 2019 - 15:11:19 CDT

As Axel says, water without hydrogen bonds is no longer water. The
closest thing to water without hydrogen bonds that exists in reality
is hydrogen sulfide, which is a gas at room temperature.

Jeff

–––––––––––––––––––––––––––––––––––———————
Jeffrey Comer, PhD
Assistant Professor
Institute of Computational Comparative Medicine
Nanotechnology Innovation Center of Kansas State
Kansas State University
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On Fri, May 24, 2019 at 8:46 AM Monika Madhavi <monikamadhavi_at_gmail.com> wrote:
>
> Dear all,
>
> I would like to mimic a situation where hydrogen bonds are not formed in water. So I want to simulate water but hydrogen bonds should not be formed (or should be weaker than normal). I would like to use TIP4P/2005 water model for this purpose. I have a parameter file for TIP4P/2005 water. Is there a standard way to switch off hydrogen bonds in TIP4P/2005 water?
>
> If I reduce the charge on oxygen or reduce the charge difference between hydrogen and oxygen, will that do the job? Should I consider about cutoff distances also?
>
> Thank you.
> Best regards,
> Monika
>
> --
> W.A.Monika Madhavi
> Lecturer (Probation),
> Department of Physics,
> University of Colombo.

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