From: Kukol, Andreas (
Date: Wed Jul 30 2014 - 05:12:20 CDT


Using AutoPSF on a simple protein I get the following error:

Unable to load structure file 2PLP_autopsf_tmpfile.psf
Unable to load structure file 2PLP_autopsf_tmpfile.psf
    while executing
"mol load psf ${basename}_tmpfile.psf pdb ${basename}_tmpfile.pdb"
    (procedure "checkparams" line 4)
    invoked from within
    (procedure "::autopsf::makepatches_gui" line 62)
    invoked from within
    invoked from within
".autopsf.patches.finish invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 24)
    invoked from within
"tk::ButtonUp .autopsf.patches.finish"
    (command bound to event)

The vmd console displays the following:

Welcome to AUTOPSF!
The automatic structure builder.
Opening ...
psfgen) clearing structure, preserving topology and aliases
pfrag: 0 ofrag: 0 allfrag: 1 osel: protein or nucleic nfrag: 0
Info) Opened coordinate file 2PLP_autopsf-temp.pdb for writing.
Info) Finished with coordinate file 2PLP_autopsf-temp.pdb.
Reading PDB CONECT records...
Info) Opened coordinate file 2PLP_autopsf-temp.xbgf for writing.
Info) Finished with coordinate file 2PLP_autopsf-temp.xbgf.
Segment 1: Starting with resid 7, file 2PLP_autopsf-temp.pdb_P1.pdb
psfgen) Info: guessing coordinates for 0 atoms (0 non-hydrogen)
psfgen) Info: writing psf file 2PLP_autopsf_tmpfile.psf
psfgen) total of 0 atoms
psfgen) total of 0 bonds
psfgen) total of 0 angles
psfgen) total of 0 dihedrals
psfgen) total of 0 impropers
psfgen) total of 0 cross-terms
psfgen) Info: psf file complete.
psfgen) Info: writing pdb file 2PLP_autopsf_tmpfile.pdb
psfgen) Info: pdb file complete.
ERROR) Could not read file 2PLP_autopsf_tmpfile.psf

Upon searching for the file I found it here:
C:\Users\lfsqak\AppData\Local\VirtualStore\Program Files (x86)\University of Illinois\VMD\2PLP_autopsf-temp.pdb

I am using VMD 1.9.1 on Windows 7.

I would be grateful for any help.
Many thanks