[gmx-users] About Diffusion of water Towards Tail part of Lipids

[vidhya sankar]

Dear Justin,
                      Than you for your Previous reply
 Regarding Diffusion Of Water From Head of Lipids to Tail Part  During NVT Equilibration, You Suggested My one question  as follows


May I freeze these molecules During NVT Equilibration) ?


The better approach would be a position restrain along the z-axis only, allowing 
the lipids to perhaps re-orient and pack a bit better, followed by NVT 
equilibration in the absence of any restraints on water. 



My Question is If Need to use Restraint on Water  . Should  I Generate Separate  water_posre.itp using genrestr tool ?
Otherwise May I  Edit  ( it means Applying restraint only in fcz column  and Making Zero for fcx and fcy columns )
and use Default setting of restraint of water in   .top files as follows

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif

Also How to include this Restraint in .mdp just Like using -D Flag ? 



Thanks In Advance