[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:
> 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.

More information about the gromacs.org_gmx-users mailing list