2 maj 2007 kl. 15.13 skrev Berk Hess:
From: "Berk Hess" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
Subject: RE: [gmx-users] rotational fit in XY plane only
Date: Wed, 02 May 2007 14:10:59 +0200
From: Dr Itamar Kass <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
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.
My, you're fast!
/Erik
Berk.
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_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
[EMAIL PROTECTED] http://xray.bmc.uu.se/molbiophys
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