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
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
