problem using visual_mdenergy: program has trouble reading the dat file

From: patrick wintrode (
Date: Sat Jul 30 2005 - 17:08:45 CDT

Hi all.

I used the program mdenergy and used the -a option to
create a file usable with visual_mdenergy.tcl.

When I attempted to use visual_mdenergy.tcl and typed

>Main< (vmd) 65 % source visual_mdenergy.tcl
>Main< (vmd) 66 % visual_mdenergy testrun3.dat top

the output was

current frame : 0
energy type : type: vdw
natoms : natoms: 5933
selection text : protein
nframes : 400
Added representation 1
min energy = min/max in frame 0, atom frame:
max energy = i: in frame 0, atom 0
expected floating-point number but got "min/max"

Apparently the program is confused by the min/max
entries in the dat file. Should I have specified some
option when I used mdenergy in order to avoid this?
Will it work if I just remove all of the min/max
entries by hand?


Patrick L. Wintrode
Department of Physiology & Biophysics
Case Western Reserve University
Cleveland, Ohio

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