VMD-L Mailing List

From: Dr. Luis Rosales Leon (lrl_at_labvis.unam.mx)
Date: Wed Nov 07 2007 - 18:50:50 CST

Hi Alessio!!

To combine multiple psf/pdf files you can use a script like this:

------------
package require psfgen
resetpsf

readpsf complex.psf
readpsf membrane.psf
readpsf solvate.psf

coordpdb complex.pdb
coordpdb membrane.pdb
coordpdb solvate.pdb

writepsf all.psf
writepdb all.pdb

puts "HE TERMINADO!!!!"

quit
--------------

To do this you write a text file with the needed comands and makes vmd
to execute them with the -e flag (and usually with the -dispdev flag
too, to avoid the graphic windows of vmd while it runs the script):

%vmd -dispdev text -e myneatscript.tcl

You can read as many psf/pdb files as you need and merge them in one
pair of psf/pdb.
The puts part isnot really needed, but it can tell you that the script
finished correctly and is fun :)

Hope this helps,

Luis

Alessio Alexiadis wrote:
> Hi everybody,
>
> I have two groups of pdb+psf files coming from two procedures written by
> myself. Do you know how can I merge them to two single pdb/psf files? I
> could modified the routines that write the initial files but, if there
> is a simple way in VMD, it would be better.
>
> Thanks for your help
> Alessio
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> http://mail.yahoo.com
> 

-- 
---------------------------------------------------
Dr. Luis Rosales León
Departamento de Visualización Científica
Dirección General de Servicios de Cómputo Académico
Universidad Nacional Autónoma de México
AP 70228, Cd. Universitaria,
México, D.F. 04510
Tel: 56228582 Fax: 56228043
---------------------------------------------------