[gmx-users] Magnetic field in GROMACS

[Alex]

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 <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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