VMD-L Mailing List
From: Maxim Belkin (mbelkin_at_ks.uiuc.edu)
Date: Wed May 13 2015 - 13:07:04 CDT
Have you tried the following?
animate write xyz output.xyz beg 0 end -1 waitfor all
> On May 13, 2015, at 12:53 PM, JeJoon Yeon <sonicturbulent_at_gmail.com> wrote:
> Hello all
> I can swap specific atoms for a single frame xyz only. Like
> mol new test.xyz type xyz waitfor all
> set a [atomselect top "index < 1338 and name Si and y>9 and within 5 of atom O]
> $a set name C
> $a set type C
> $a set element C
> set t [atomselect top all]
> $t writexyz swapped.xyz
> But how can I do this with multiple frame? I tried to use for loop but
> 1) Sometimes it causes error
> 2) Sometimes it swaps the specific atoms for all frames, but the criteria is based on only last frame's xyz position.
> So I don't know what to do anymore. Can anyone help or modify that single frame code to work for multiple frames? Is this coming from read / write problem?