[gmx-users] External electric field applied to water box
nidhin.thomas0624 at gmail.com
Mon May 20 05:33:04 CEST 2019
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 ?
Thanks a lot for your help!.
University of Houston
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