[gmx-users] rotational fit in XY plane only

[Tsjerk Wassenaar]

Well, you can ofcourse run trjconv twice...

Tsjerk

On 5/3/07, Itamar Kass <ikass at uq.edu.au> wrote:
> Dear Berk,
>
> Thanks you very much for your quick and helpfully replay. If I may be a
> bit nudnik and ask to get it as "rotxy+transxyz" instated of
> "rotxy+transxy" thats will be wonderfully.
>
> Thanks, Itamar
>
> Best,
> Itamar
>
> Berk Hess wrote:
> >
> >
> >
> >> From: "Berk Hess" <gmx3 at hotmail.com>
> >> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >> To: gmx-users at gromacs.org
> >> Subject: RE: [gmx-users] rotational fit in XY plane only
> >> Date: Wed, 02 May 2007 14:10:59 +0200
> >>
> >>
> >>
> >>
> >>> From: Dr Itamar Kass <ikass at uq.edu.au>
> >>> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >>> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >>> Subject: [gmx-users] rotational fit in XY plane only
> >>> Date: Wed, 02 May 2007 19:44:12 +0800
> >>>
> >>> Hi all,
> >>>
> >>> I study a protein which is moving toward an interface during my
> >>> simulation. In order to analyse the why the protein is bound to the
> >>> interface I want to fit all my results. There is no problem with
> >>> translational fit, but I want to do rotational fit only in the XY plane.
> >>> Is there a nice way of doing so?
> >>>
> >>> Best,
> >>> Itamar
> >>
> >>
> >> Currently there is not.
> >> I would like to have that feature as well.
> >
> >
> > I implemented an xy only fitting option for trjconv in the development
> > branch.
> >
> > Berk.
> >
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> --
> "Prediction is very difficult, especially about the future" - Niels Bohr
>
> ===========================================
> | Itamar Kass, Ph.D.
> | Postdoctoral Research Fellow
> |
> | Molecular Dynamics Group
> | School of Molecular and Microbial Sciences (SMMS)
> | Chemistry Building (#68)
> | The University of Queensland
> | St. Lucia Campus, Brisbane, QLD 4067
> | Australia
> |
> | Tel: +61 7 3365 9922
> | Fax: +61 7 3365 3872
> | E-mail: ikass at uq.edu.au
> | Web page: http://www.uq.edu.au/~uqikass/
> | Personal web page: http://thekassfamily.blogspot.com/
> ============================================
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623