[gmx-users] Superparamagnetism

[Christian Blau]

Dear Amin,


Superparamagnetism can not be simulated easily with GROMACS.

Some challenges you'll face are the following:

  - Usual superparamagnetic materials like iron oxide nanoparticles require a quantum chemistry parametrization that 
will be hard to approximate with classical force field

  - Magnetic fields are currently not implemented in GROMACS

  - Evaluating Néel relaxation times might be hard, because they range from nanoseconds to years and only the nano to 
microsecond range will be accessible to your simulation

  - You could estimate these times via Néel-Arrhenius with free-energy estimation or enhanced sampling methods, however 
I don't know of any reaction coordinate that is implemented at the moment in any of the packages that could help you 
with that like PLUMED or COLVARS.


Best,

Christian


On 11/22/19 1:54 PM, Amin Rouy wrote:
> Hi everyone,
>
> Is it possible to simulate* superparamagnetism*  in Gromacs?
>
> thanks for answer.