VMD-L Mailing List

From: Maxim Belkin (mbelkin_at_ks.uiuc.edu)
Date: Mon Aug 11 2014 - 12:34:51 CDT

Hi Thomas,

Try this:

set molid [mol new atoms 2]
animate dup $molid
set all [atomselect top "all"]
$all set x [list -5.0 5.0]

Hint from here:
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/22961.html

Maxim

On Aug 11, 2014, at 11:59 AM, Thomas C. Bishop <bishop_at_latech.edu> wrote:

> Greetings VMD,
>
> I have a program that generates coordinate information.
> What's the recommended means of initializing a new molecule from memory rather than file?
> Below is my initial attempt/ideas.
> Thanks
> TOm
>
> a quick read of the html suggests (something like) the following is possible
> but it I"m missing something w/ the set command
>
> vmd > mol new atoms 2
> 0
> vmd > set all [atomselect top "all" ]
> atomselect0
> vmd > $all set { x } { { 1.0 } { 2.0} }
> vmd > $all get { x}
> 0.0 0.0
> vmd > $all get { x y z }
> {0.0 0.0 0.0} {0.0 0.0 0.0}
> vmd > $all get name
> X X
> vmd > $all set name { CA }
> vmd > $all get name
> CA CA
> vmd > $all set x { 1 }
> vmd > $all get x
> 0.0 0.0
> vmd >
>
> --
> *******************************
> Thomas C. Bishop
> Tel: 318-257-5209
> Fax: 318-257-3823
> www.latech.edu/~bishop
> ********************************