[gmx-users] Magnetic field in GROMACS
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 20 10:28:21 CEST 2018
Den 2018-06-20 kl. 10:20, skrev Alex:
> 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.
>> 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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