Re:

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Thu Apr 26 2018 - 08:56:08 CDT

Giacomo: I have actually checked the results. The top hit I get is this:
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2154366/

where the authors develop a modified version of TIP3P they call TIP3P-HW.

TL;DR indeed!

On 26 April 2018 at 15:50, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> people have done classical MD simulations of heavy water and isotope
> effects since more than a decade before i did my first steps in
> simulating water, and *that* should already be considered ancient
> history by now.
>
> so this is not exactly a hot new topic anymore and thus not much of a
> surprise, that web search results are not popping up straight on top.
>
> on the other hand, because this is such a well established topic, a
> reasonably detailed search of the published literature - which should
> be at the beginning of *any* new research project - should have turned
> up enough information to answer all the questions that were asked and
> thus eliminated the need to post them here.
>
> axel.
>
> On Thu, Apr 26, 2018 at 9:35 AM, Giacomo Fiorin
> <giacomo.fiorin_at_gmail.com> wrote:
> > Have you actually checked the results of the search? The answer is
> there,
> > but man, it is so... TL;DR
> >
> > On Thu, Apr 26, 2018 at 8:20 AM, Jérôme Hénin <jerome.henin_at_ibpc.fr>
> wrote:
> >>
> >> http://lmgtfy.com/?q=tip3p+heavy+water
> >>
> >> You're welcome.
> >>
> >> On 26 April 2018 at 14:02, shyam sharma <shyam14u27_at_gmail.com> wrote:
> >>>
> >>> Dear all,
> >>>
> >>> How can I solvate carbon nanotube by heavy water? Can I do this by
> simply
> >>> changing the mass of hydrogen of normal water? Which water model is
> >>> appropriate for this simulation? Can I use the TIP3P water model for
> heavy
> >>> water?
> >>>
> >>> Any kind of help will be appreciable.
> >>>
> >>> Regards
> >>> Shyam
> >>
> >>
> >
> >
> >
> > --
> > Giacomo Fiorin
> > Associate Professor of Research, Temple University, Philadelphia, PA
> > Contractor, National Institutes of Health, Bethesda, MD
> > http://goo.gl/Q3TBQU
> > https://github.com/giacomofiorin
>
>
>
> --
> 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 : Mon Sep 16 2019 - 23:19:37 CDT