VMD-L Mailing List

From: Anna (mol.dynamics_at_yahoo.com)
Date: Tue Aug 09 2011 - 01:27:37 CDT

Thank you! I am afraid the molecule is lost after i define new coordinates. I must be doing something wrong...

On 9 Aug 2011, at 03:34, Cun Zhang <apzc2529_at_gmail.com> wrote:

> Hope the following command helpful for you.
>
> set sel [atomselect top "residue 0"]
> set coord { 1 2 3 } # the final coord
> $sel moveto $coord
>
> $sel move [trans center $coord axis x 90] # the angle to rotate should be computed manually.
>
>
> On Tue, Aug 9, 2011 at 7:41 AM, Anna <mol.dynamics_at_yahoo.com> wrote:
>
> Dear vmd users,
>
> I am aware of commands such as move and moveby, however, I now need to rotate molecules into a configuration given in a data file that contains the coordinates of the centre of mass and the orientation of one axis. I would appreciate any suggestions, thank you in advance!
> A
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> --
> ========================================
> Cun Zhang
> Ph.D. Candidate
> LNM,Institute of Mechanics
> Chinese Academy of Sciences
> Beijing, 100190, China
> Tel:86-10-82544204
> http://www.edwardpku.com/cun
> ========================================