I would at least first try to hardcode a test Lorentz force for e.g. a
given constant magnetic field to see what happens and whether you can
observe anything fun.
On an unrelated note, I just want to say that it is great to see that
there is scientific research going on in Iraq after years of war and
destruction. Hats off to you and very best of luck!
Alex
On 6/21/2018 2:22 AM, حبيبة علي wrote:
I thought you are a developer ;)
I think updating electric field file is not a problem but the
complicated thing is what are the other files that related to it. Such as
how to implement it in mdp files which I think need to update different
files. If there are any analyzing commands need updating, etc
I will keep trying
Thanks
On Thu, Jun 21, 2018 at 2:24 AM, Alex <nedoma...@gmail.com> wrote:
Nah, I'm just a user. ;)
What David and I were discussing is not a beginner's task (and I can't see
a large number of users for that otherwise awesome functionality), but if
you'd like to code the simple vector product, I am pretty sure there will
be those who could direct you to the right files.
Alex
On 6/21/2018 1:08 AM, حبيبة علي wrote:
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 <aa5635...@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 <
sp...@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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