[gmx-users] Magnetic field in GROMACS

[حبيبة علي]

Dear David and Alex,

Thanks for the replies. I'm happy that you will consider it. You are the
developers and it is clear for you which file should be updated;

Dear Ali,
My coding skills are very bad and I have no idea which file I need to look
at.

Best

On Wed, Jun 20, 2018 at 12:02 PM, Ali Ahmed <aa5635737 at gmail.com> wrote:

> Hello,
> I looked for that before and I tried updating the electric field code as
> both of them are related to Lorentz force. Unfortunately, I failed because
> there are different codes need to be updated.
> It would be amazing if the developers participate in this code.
> Thanks
> Ali
>
> On Wed, Jun 20, 2018 at 3:28 AM, David van der Spoel <spoel at xray.bmc.uu.se
> >
> wrote:
>
> > Den 2018-06-20 kl. 10:20, skrev Alex:
> >
> >> David,
> >>
> >> I can think of many realistic cases when looking at the effects of
> >> magnetic fields in MD would be of interest, just not in what Gromacs is
> >> normally used for.
> >>
> >> It's just a completely different animal in terms of what causes those
> >> effects and Lorentz force applied to point charges would likely be a
> very
> >> bad approximation. But in general, an implementation of self-consistent
> >> MD+FDTD (i.e. MD + Maxwell's eqns) would be pretty amazing.
> >>
> >
> > Feel free to open a redmine issue to discuss it there.
> > We have an implementation of electric fields that can be used as a
> > template.
> >
> >
> >> Alex
> >>
> >>
> >>
> >>> Magnetic fields are typically very weak such that they are negligable
> in
> >>> realistic cases. This is why nobody bothered to implement it.
> >>>
> >>>
> >>
> >
> > --
> > David van der Spoel, Ph.D., Professor of Biology
> > Head of Department, Cell & Molecular Biology, Uppsala University.
> > Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> > http://www.icm.uu.se
> > --
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-- 
Habiba Ali,
Department of Chemistry,
University of Mosul-Iraq