[gmx-users] Polarizable halide (Iodide)

[Abhijeet Joshi]

Hi all,

           I am trying implement polarizable model for halides suggested by
Roux group.
I am not able to equilibrate such system.

System: Sodium Iodide in water
I am using following topology file for iodide.

Anybody has any clue what might be happening?

Question 2: I am having trouble finding implementation details for
thole_polarization.
How would that appear in topology file?



;
; Topology file for iodide polarizable

[ moleculetype ]
; molname    nrexcl
I        1

[ atoms ]
; id    at type    res nr     residu name    at name        cg nr    charge
1       II             1              SI        CI1        1       3.733085
2       IS            1              SI        SI        1        -4.733085


[ polarization ]
; See notes above.    alpha (nm^3)
1    2    1     0.007439



[ exclusions ]
; iatom excluded from interaction with i
1    2
2    1

#ifdef POSRES
; Restrain the oxygen...
[ position_restraints ]
; iatom type    fx    fy    fz
1    1    100    100    100
#endif



Your help will be greatly appreciated

Thanks
~ Abhijeet
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