Yes that's fine to specify the force constants for each, and they can
differ. If not specified, the prior ones are used. You're doing the right
thing.
On Wed, Dec 2, 2020, 11:01 PM Sharif Nada <s.nada.uq.edu.au> wrote:
> Hello all,
>
> I am working on a project where I am writing my own dihedral restraints
> rather than using makeANG_RST or makeCHIR_RST. I have copied the
> general syntax of the output of these programs where the first entry
> has an additional line specifying the force constants:
>
> &rst iat = 3, 4, 5, 22,
> r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
> rk2 = 1.0, rk3 = 1.0, /
>
> And subsequent entries omit the force constant:
>
> &rst iat = 5, 6, 7, 9,
> r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
> /
>
> My question is how the code would interpret an input such as:
>
> &rst iat = 3, 4, 5, 22,
> r1 = -108.3812, r2 = -38.3812, r3 = -38.3812, r4 = 31.6188,
> rk2 = 1.0, rk3 = 1.0,
>
> &rst iat = 5, 6, 7, 9,
> r1 = -108.8825, r2 = -38.8825, r3 = -38.8825, r4 = 31.1175,
> rk2 = 1.5, rk3 = 1.5,
> /
>
> Would Amber read only the first or last value specified for rk2 and
> rk3, or is it possible to assign different values of rk2 and rk3 for
> each restraint in this way?
>
> Thanks,
> Sharif
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Received on Thu Dec 03 2020 - 02:30:02 PST
