[gmx-users] constrainig counterions

[Xavier Periole]

I guess you'd have to include something like that in your ion.itp file 
after the topology of the given ion.

;-----------
#ifdef POSRES_ION
; Position restraint for each ion 
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1      1000       1000        1000
#endif
;------------

And put something like 
define = -DPOSRES_ION 
in your .mdp file

XAvier

> How do I constrain the movement of counterions using
> gromacs?
> 
> James Jayant Jayasundar
> 
> =====
>  Aswin Sai Narain. S
> 
>