VMD-L Mailing List

From: Leonardo Trabuco (ltrabuco_at_ks.uiuc.edu)
Date: Tue Aug 29 2006 - 10:48:36 CDT

Hi,

On Tue, Aug 29, 2006 at 11:46:24AM +0200, Eduard Schreiner wrote:
> within the loop, or (that is better) use update.

Why?

> [...]
>
> try that:
> ###############
> mol new all.psf type psf waitfor all
> mol addfile 1.dcd type dcd waitfor all
>
> set nf [molinfo top get numframes]
> set all [atomselect top all frame 0]
>
> for {set i 0 } {$i < $nf} {incr i}
> {
> $all frame $i
> $all update

This selection is not changing in time, so this update is not doing
anything, except consuming time...

> $all writepdb $i.pdb
> }
> $all delete; unset all
>
> ################

Cheers,
Leo 

-- 
Leonardo Trabuco, Ph.D. candidate
Theoretical and Computational Biophysics Group
University of Illinois at Urbana-Champaign