probably the best way to approach it is to consider the functional form of
the harmonic restraint.
if you plug in the weight you can estimate how much distance the atom can
move with a given amount of energy.
On Mon, Aug 23, 2010 at 6:57 AM, George Tzotzos <gtzotzos.me.com> wrote:
> A question on the significance of applying restraint weights in amber11.
>
> Given that the default value for restraint_wt is 1, I am assuming that
> giving higher values for the restraint weight (e.g. restraint_wt=2) would
> keep the restrained atoms closer to their reference positions.
>
> Is there a rule of thumb as to what weight to apply for energy
> minimisation? How high should be the restraint_wt be set?
>
> Thanks in advance for the advice
>
> George
>
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Received on Mon Aug 23 2010 - 05:00:03 PDT
