[gmx-users] About Diffusion of water Towards Tail part of Lipids
scvsankar_agr at yahoo.com
Wed Nov 28 10:24:55 CET 2012
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
; Position restraint for each water oxygen
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
Also How to include this Restraint in .mdp just Like using -D Flag ?
Thanks In Advance
More information about the gromacs.org_gmx-users