[gmx-users] Magnetic field in GROMACS
roseheart2013yahoo at gmail.com
Thu Jun 21 09:08:04 CEST 2018
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;
My coding skills are very bad and I have no idea which file I need to look
On Wed, Jun 20, 2018 at 12:02 PM, Ali Ahmed <aa5635737 at gmail.com> wrote:
> 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.
> On Wed, Jun 20, 2018 at 3:28 AM, David van der Spoel <spoel at xray.bmc.uu.se
> > 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
> >> 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
> >>> 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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Department of Chemistry,
University of Mosul-Iraq
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