[gmx-users] Units for electrical-field-x parameters

[Mark Abraham]

Hi,

I think these are pretty well covered at
http://manual.gromacs.org/documentation/current/reference-manual/special/electric-fields.html
 and
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#electric-fields.
Do let us know if there's anything missing, etc.

Mark

On Tue, 12 Feb 2019 at 11:23 Prithwish Nandi <prithwish.nandi at ichec.ie>
wrote:

> Hi,
> What are the units of the four parameters for the electric-field-x,
> electric-field-y, and electric-field-z parameters in Gromacs?
>
> i.e. units for E0, omega, t0 and sigma ?
>
> Let us discuss with an example, for example, an alternating field with
> 0.2V/nm, 100 GHz. What would be the values and units of the above
> parameters for this particular field?
>
> Is E0 = Sqrt(2) * 0.2 V/nm ?  (i.e. r.m.s value?)
>     t0 = 0
>     Sigma = 0
>     Omega  = 2*pi*nu = 2*pi*100 GHz =  2*pi/t = 2*pi/10 (rad/ps) = 0.628
> rad/ps.  (t=1/nu = 1000/100 = 10 ps for nu = 100 GHz)
>
>
>
> Is the above calculations correct?
>
> Best,
> PKN
>
>
>
> Dr. Prithwish K Nandi, Ph.D.
> Computational Scientist
> Irish Centre for High-End Computing  (ICHEC) - www.ichec.ie
> 7th Floor, The Tower, Trinity Technology & Enterprise Campus,
> Grand Canal Quay, Dublin 2, Ireland
>
> Tel: +353 1 5241608 ext. 22 <+353%201%20524%201608>
>
>
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