[gmx-users] freeze water

[Anthony Cruz]

What procedure will be better? Freeze or position restrain?

Anthony

On Monday 01 May 2006 7:17 am, Anthony Cruz wrote:
> On Friday 28 April 2006 12:02 pm, David van der Spoel wrote:
> > Anthony Cruz wrote:
> > > Hi:
> > > I want to make a simulation of a small pepetide in a box of water but I
> > > want to freeze or restrain the movement of all water molecules that
> > > have a distance grater that 3 A from the protein surface.  Right know
> > > the water that are within 3 A of the protein, have a different residue
> > > name (SHL) and the other water molecules have the normal resname (SOL) 
> > > How I could do the restrain???
> >
> > use make_ndx to make an index file and freeze all SOL
>
> I have the index but how I used to freeze all SOL??
>
> > > Thanks.
> > >
> > > Anthony
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