On Tue, Jun 27, 2017, Ramin Salimi wrote:
>
> I am not sure if I have implemented parabolic restraints correctly. If I
> want to extend a distance by 2 A0(for example, from 10 A0 to 12 A0) by
> the application of parabolic restraints, How do I implement that using
> nmropt?
A parabolic restraint has r2=r3. If you want a parabolic restraint with a
minimum energy at 12 Ang, set r2=r3=12. It doesn't matter what the "current
length" of the distance is.
Note: this doesn't mean that using parabolic restraints is the best way to
extend distances -- that depends a lot on the details of the system. But it
does illustrate what to do if you decide you want to use parabolic restraints
to do this.
....dac
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Received on Tue Jun 27 2017 - 08:30:04 PDT
