[gmx-users] The orire_fc

[David Mobley]

Tanping,

> Thanks for your attention. I want to restrain the
> water's orientation close to protein surface. I have
> two problems:
>
> * what is a good reference group for the orientation?
> * The orire_fc value.
>
> Is orientational restraints the proper function I
> should use? Thank you again for your nice help.

I don't know and have no experience with this. However, in terms of
general advice, when you ask for a specific value for something (i.e.
the orientational restraints force constant) you probably want to
explain what exactly you want a force constant for, as one would
obviously use a very different force constant to restrain a water
molecule than a protein.

Otherwise, all I can say is try and find other work that has
restrained water orientations, and look to see what they've done and
whether it worked well. I am not too clear on why you would want to do
this.

David

>
>
> Tanping
>
>
>
> --- David Mobley <dmobley at gmail.com> wrote:
>
> > What are you trying to use orientational restraints
> > to restrain?
> > Ordinarily, you probably don't want such restraints,
> > hence the default
> > value is zero.
> >
> > On 7/25/06, Tanping Li <jia_11_osu at yahoo.com> wrote:
> > > Hellow everyone,
> > >
> > > I notice that the default value for orire_fc=0,
> > which
> > > set the orientation restrain as the none. What is
> > the
> > > reasonable value for the orire_fc? Any suggestion
> > will
> > > be greatly appretiated. Thanks a lot!
> > >
> > >
> > > Best
> > > Tanping
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