[gmx-users] External electric field applied to water box
jalemkul at vt.edu
Mon May 20 14:33:47 CEST 2019
On 5/19/19 11:32 PM, Nidhin Thomas wrote:
> Hello GROMACS users,
> I tried to apply a static electric field across a water box. I used anisotropic pressure coupling. Details of the pressure coupling is given below.
> pcoupl = Parrinello-Rahman
> pcoupltype = anisotropic
> tau_p = 5.0
> compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0
> ref_p = 1.0 1.0 1.0 0 0 0
> constraints = h-bonds
> constraint_algorithm = LINCS
> continuation = yes
> electric-field-y = 0.1 0 0 0
> I see that water box size reduced in the direction of application of electric field (Y) and increased in X and Z direction.
> Original Size = (3.90 x 3.90 x 3.90) nm
> Final Size = (4.39 x 2.66 x 5.16) nm
> Could someone please help me understand why the water box is shrinking in the direction of electric field ? can someone please let me know how external electric field is actually implemented in GROMACS ?
Anisotropic pressure coupling intrinsically leads to the distortion of
the box shape. Run a control simulation of water with no electric field
and you will see the same thing.
Justin A. Lemkul, Ph.D.
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