[gmx-users] Electric field applied to a water box
nidhin.thomas0624 at gmail.com
Thu May 2 18:52:31 CEST 2019
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 = (4 x 4 x 4) nm
Final Size = (4.3 x 2.8 x 4.9) nm
I would like to know if I made an error in providing the mdp options and also the origin of the compression of water box in Y direction.
Thanks a lot for your help!.
University of Houston
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