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

From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
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:
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

}

FreeEnergy:
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
Email: jdmoore_at_unity.ncsu.edu
--------------------------------------------------

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