Free Energy of Conformational Change Calculations Error: "Problem parsing input parameters Error: Invalid AtomID"

From: Joshua D. Moore (
Date: Thu Sep 08 2005 - 22:13:17 CDT

When I use:

freeEnergy on
freeEnergyConfig {

   urestraint {

          dihe (C4E1,1,O1) (C4E1,1,C5) (C4E1,1,C6) (C4E1,1,O2) barr = 20
ref = 180


I get

Info: *******************************
FreeEnergy: Problem parsing input parameters
FreeEnergy: Error: Invalid AtomID
FreeEnergy: Read Until: (c4e1,1,o1) (c4e1,1,c5) (c4e1,1,c6) (c4e1,1,o2)
barr = 20 ref = 180


FATAL ERROR: FreeEnergy: Fatal Parsing Error

What I am trying to do is to restrain a single dihedral angle as
indicated. Is there a better way to do this, and why isn't this working?
>From my .pdb file my segname is "C4E1", my residue # is "1", and my atom
names are "O1,C5,C6,O2", which appears to be what the documentation calls
for in the user's manual. However, it appears that I am not defining my
AtomID properly.

All I want is to restrain this single dihedral angle.

Thanks for your help.

Joshua D. Moore
Graduate Student
North Carolina State University
Department of Chemical and Biomolecular Engineering
Box 7905 Centennial Campus
Engineering Building I
911 Partners Way
Raleigh, NC 27695-7905
Phone: (919) 513-2051
Fax: (919) 513-2470

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