[gmx-users] rotational fit in XY plane only

[Itamar Kass]

Hi,

That what I did, I just hoped to be more lazy then I am already.

Itamar

----- Original Message ----- 
From: "Tsjerk Wassenaar" <tsjerkw at gmail.com>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Sent: Thursday, May 03, 2007 2:31 PM
Subject: Re: [gmx-users] rotational fit in XY plane only


> 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/
>> ============================================
>>
>> Unless stated otherwise, this e-mail represents only the views of the
>> Sender and not the views of The University of Queensland
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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
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