From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat May 25 2019 - 12:50:45 CDT
On Fri, May 24, 2019 at 9:46 AM Monika Madhavi <monikamadhavi_at_gmail.com>
> 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?
hydrogen bonds are not an explicit term of the force field, but rather a
consequence of the specific geometry and charge distribution of molecules.
thus you cannot "turn them off".
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?
changing the charges changes the water model and the balance between the LJ
and the Coulomb interactions. you would be modeling a different species.
> Thank you.
> Best regards,
> W.A.Monika Madhavi
> Lecturer (Probation),
> Department of Physics,
> University of Colombo.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
This archive was generated by hypermail 2.1.6 : Wed Sep 18 2019 - 23:21:01 CDT