On Wed, Aug 29, 2012 at 1:06 PM, Sajeewa Pemasinghe <sajeewasp.gmail.com>wrote:
> Hi everyone,
>
> I want apply a force constant of 500.0 (kcalmol-1A-2) for residues 1-569,
> 400 for 580-607 and 300 for 615-992. Is my group specification below
> correct?
>
> GroupA
> 500.0
> RES 1 569
> END
> GroupB
> 400.0
> RES 580 607
> END
> GroupC
> 300.0
> RES 615 992
> END
> END
>
Appears to be.
Note that these force constants are *enormous* for MD simulations, and
could likely cause integration failures if you are running MD. For MD,
consider restraints about 2 orders of magnitude lower.
For minimizations, this difference will not have much of an effect, I don't
think.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Aug 29 2012 - 11:00:03 PDT
