[gmx-users] Magnetic field in GROMACS

[David van der Spoel]

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.
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