VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Nov 24 2011 - 14:45:59 CST

On Thu, Nov 24, 2011 at 1:03 PM, flavio seixas <oivalf_nix_at_yahoo.com> wrote:
> Hi,
>
> I aways used Automatic PSF builder to generate protein-ligand psf files.
>
> However, iŽd like to know if it is possible to generate a file with the script of the Automatic PSF builder previously filled.
>
> The objective is to edit the file and run it as a tcl script. It will be usefull fo people (like me) that are not familiar with the pyton language, as well to introduce uncommon patches in the script.

two points:

a) autopsf is written in Tk/Tcl not python.

b) just use psfgen. all that autopsf does is
   assemble input to psfgen for commonly used tasks.
   if you want to re-use scripts from previous systems,
   then learning to create psfgen input scripts by yourself
   is the ticket. it is not that difficult and it offers a lot of
   additional flexibility and thus will pay off in the long run.

cheers,
    axel.

>
> Thanks for any help.
>
> Flavio
>
>
>
>
> 

-- 
Dr. Axel Kohlmeyer
akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.