VMD-L Mailing List

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Fri Nov 11 2011 - 05:52:11 CST

Hi,

I am loading a bunch of small peptides into VMD an noticed, that the RMSD Tool
fails when the Molecule ID is above 999.

It bails out with the following message:

expected integer but got "1000candidate_02624_13706.pdb"Not valid molecule id
1000candidate_02624_13706.pdb in atomselect's 'molId'
expected integer but got "1000candidate_02624_13706.pdb"Not valid molecule id
1000candidate_02624_13706.pdb in atomselect's 'molId'
    while executing
"atomselect $i $sel_text"
    (procedure "compute_rms" line 14)
    invoked from within
"compute_rms $rmsd_base [concat "(" $rms_sel ") and backbone"]"
    (in namespace inscope "::RMSDTool" script line 1)
    invoked from within
"::namespace inscope ::RMSDTool { if { $bb_only } { set tot_rms [compute_rms
$rmsd_base [concat "(" $rms_sel ") and backbone"]] } else { set tot_rm..."
    invoked from within
".rmsdtool.top.right.rmsd invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 22)
    invoked from within
"tk::ButtonUp .rmsdtool.top.right.rmsd"
    (command bound to event)

Is there a way to reset the Molecule ID or another quick workaround?

Cheers,
Bjoern 

-- 
Bjoern Olausson
Martin-Luther-Universität Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942