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.
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