I want to keep the solute molecule restraint as I want to relate it with
theory results in which solute molecule is rigid.
On Thu, Dec 14, 2017 at 3:45 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> It sounds like sitting in the car in the parking lot with the seatbelt
> on while the family goes in to Disney Land, but it shouldn't be what
> makes your taxes go up.
>
> Is there some reason you want to keep things rigid in that region?
>
>
> On 12/14/17 1:57 AM, Leena Aggarwal wrote:
> > Dear Amber Users
> >
> > How to decide the restraint_wt?
> >
> > I have tried with different restraint_wt values. More restraint_wt means
> > more tightly restrained. RMSD of the restrained coordinates becomes more
> > close to 0 as restraint_wt increases. In my system restraint_wt=9500
> gives
> > RMSD more close to zero.
> > Is there any disadvantage of taking so large value of restraint_wt.
> >
> >
> > Thanks
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>
>
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Received on Thu Dec 14 2017 - 02:30:03 PST
