VMD-L Mailing List

From: Leonhard Henkes (Kalavera_at_gmx.net)
Date: Mon Jun 16 2008 - 08:24:15 CDT

Hello VMD community,
at the moment I try to remove all water atoms from a POPE membran created with VMD with the help of my script. Actually it doesn't, but I can't find out the failure .My script produces the following error:

atomselectt0
too many arguments specified
MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over.

MOLECULE MISSING! Use resetpsf to start over.
Info) VMD for LINUXAMD64, version 1.8.6 (April 6, 2007)
Info) Exiting normally.

What can I do to get rid of the problem ??
The script looks like this :

source "Config_leo.tcl"
package require psfgen
resetpsf
readpsf $input_psf
coordpdb $input_pdb
topology top_all27_prot_lipid.inp
pdbalias residue HIS HSE
mol load psf $input_psf
mol load pdb $input_pdb
set badwater [atomselect top "name OH2"]
foreach segid [$badwater get segid] resid [$badwater get resid] {
  delatom $segid $resid
}
writepdb pdb $output_pdb
writepsf psf $output_psf
exit

THX for your help ! 

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