Hi,
So in terms of the original Cremer & Pople 1975 paper, the first
column cpptraj prints out is "phi2" (the pseudorotation angle), the
second (with aspect [Amp]) is "Q" (the amplitude), and the third (with
aspect [Theta]) is "theta"; all reported in degrees.
-Dan
On Wed, Nov 25, 2020 at 11:21 AM MYRIAN TORRES RICO
<myriam.torres.iiq.csic.es> wrote:
>
> Hi Daniel,
>
> I have launched a pucker calculation for my tetrasacharide with the
> next script:
>
> pucker p1 .12 .26 .24 .21 .15 .14 out pucker1.dat cremer amplitude
> theta range360
> pucker p2 .25 .37 .28 @39 @19 @20 out pucker2.dat cremer amplitude
> theta range360
> .
> .
> .
>
> And I have obtained a table with a theta column information, but phi
> column doesnt' appears...I would like obtain phi angles data. I probed
> to change theta by phi in the script, but it don't work it. Are there
> some way to calculate phi angles with cremer?
>
> thanks in advance
>
>
> Myriam
>
> Daniel Roe <daniel.r.roe.gmail.com> escribió:
>
> > Hi,
> >
> > There isn't enough information to even guess what might be happening.
> > What do you mean by "doesn't work"? Is there a specific error message?
> > Do the results not match what you expect? Also, what version of
> > cpptraj are you using? In general, the more information you can
> > provide, the more chance people have to figure out what might be going
> > wrong.
> >
> > -Dan
> >
> > On Mon, Nov 23, 2020 at 7:27 AM MYRIAN TORRES RICO
> > <myriam.torres.iiq.csic.es> wrote:
> >>
> >>
> >> Hi all,
> >>
> >>
> >> I want to calculate phi angle with puckering in Amber. I try this
> >> adding phi in my script, but doesn't work it:
> >>
> >> pucker p1 .12 .26 .24 .21 .15 .14 out pucker1.dat cremer amplitude
> >> phi range360
> >>
> >> any idea?
> >>
> >>
> >> Thnks in advance,
> >>
> >>
> >> Myriam
> >>
> >>
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>
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Received on Fri Nov 27 2020 - 12:30:02 PST
