[gmx-users] Monitoring E-field

[Vincent Lemaitre]

Dear All,

I would like to apply an electric field along the z-axis of my 
simulation box.

In my parameter files, I have included the following line, as described 
in the manual:

; Electric fields       =
; Format is number of terms (int) and for all terms an amplitude (real) 
=
; and a phase angle (real) =
E-z                      = 1 0.2 0.0

This describes a static electric field oriented along +z, with an 
amplitude corresponding to a 1 V potential across 5 nm.

Using gmx dump (gmxdump -s NAME.tpr > Output.txt) I checked that the 
values I set up were compiled by grompp:

       efield-x:
          n = 0
       efield-xt:
          n = 0
       efield-y:
          n = 0
       efield-yt:
          n = 0
       efield-z:
          n = 1
            a = 2.000000e-01
            phi = 0.000000e+00
       efield-zt:
          n = 0
So far, it seems to have work successfully.

Now, I would like to know if the E-field is effectively applied during 
the simulation. Does anybody know a way to do that?

Thank you in advance,

Vincent

PS: I use gromacs 3.1.4.
_____________________________

Vincent Lemaitre
D. Phil. Candidate

Biomembrane Unit
Biochemistry Department
University of Oxford

South Parks Road
OX1 3QU Oxford
UK

Tel:   +44 (0)1865 275 270
Fax:  +44 (0)1865 275 234

vincent.lemaitre at bioch.ox.ac.uk