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

Prithwish Nandi prithwish.nandi at ichec.ie
Tue Feb 12 11:23:14 CET 2019

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? 


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

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