VMD-L Mailing List

From: Ashar Malik (asharjm_at_gmail.com)
Date: Sat Jul 09 2016 - 12:01:42 CDT

Hi, what you are saying should not happen. PSF file is independent of the
structural coordinates. Perhaps it's just the ordering that changes and not
the information within. Your code shows you are just rotating the selection
around an axis and not how you write/make the PSF. Could you tell us how
you are doing that?

Maybe you can also put down what changes happen which are unexpected?

Also if you are just moving the structure around and you have a PSF file
already for it, there is no need to write a new PSF file.

/A
Hello,
I built a structure of Si. When I rotate the structure and then save, the
psf file gets changed. For rotating I used these commands
set sel [atomselect top all]
set M [transaxis y 180]
$sel move $M .

How can I get my psf without changing the psf file? Any suggestion.

Thanks

Tahmina