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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>
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Received on Wed Jun 08 2016 - 10:00:02 PDT
