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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