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 <[EMAIL PROTECTED]> 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 <[EMAIL PROTECTED]> 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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