[gmx-users] Magnetic field in GROMACS
aa5635737 at gmail.com
Wed Jun 20 19:02:41 CEST 2018
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.
On Wed, Jun 20, 2018 at 3:28 AM, David van der Spoel <spoel at xray.bmc.uu.se>
> 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
>>> 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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