What do you mean by "in the axial plane"? David's I found is very helpful
but may not work if you need something more complex than a simple distance
and angle.
On Jun 8, 2016 12:30 PM, "David Cerutti" <dscerutti.gmail.com> wrote:
> You'll have one restraint that looks like this:
>
> &rst
> iat = 4, 14
> r1=4.5, r2=6.0, r3=6.0, r4=7.5,
> &end
>
> and another that looks like this:
>
> &rst
> iat = 4, 14, 15,
> r1=100.0, r2=110.0, r3=110.0, r4=120.0,
> &end
>
> If you name two atoms, it thinks DISTANCE, three it thinks ANGLE, and four
> makes it say DIHEDRAL. The exact choice of atoms (iat) will differ, as
> will your choice of distances and angles. For all restraints the ranges
> are set by r1, r2, r3, and r4 regardless of whether they're distances in A
> or angles in degrees. The restraint potential will be linear below r1 and
> above r4, harmonic between r1 and r2 as well as between r3 and r4, and flat
> between r2 and r3. The restraints I specified have no flat bottom
> component, as it should be when doing umbrella sampling.
>
> HTH,
> Dave
> On Jun 8, 2016 12:16 PM, "Airy Sanjeev" <airy.sanjeev01.gmail.com> wrote:
>
> > How can i set the input file for two degrees of freedom such that i
> > can both measure the distance and the angle in the axial plane?
> >
> > --
> > with best regards,
> > Airy Sanjeev
> > Research Scholar
> > Dept. of MBBT
> > Tezpur University
> > Napaam,Tezpur-784028
> > Sonitpur,Assam
> >
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Received on Wed Jun 08 2016 - 10:00:03 PDT
