phi and psi restraints for 2 helix regions

From: Achani K. Yatawara (Achani.K.Yatawara_at_Dartmouth.edu)
Date: Wed Dec 10 2008 - 07:13:57 CST

Hello all,

I have a protein segment with 40 residues which has 2 alpha helix. I want to apply "phi and psi restraints" for these 2 regions. The following part was included in my configuration file,

urestraint {

dihe group { ( C, N, CA, C ): ( P, 2 ) to ( P, 10 ) }
         group { ( C, N, CA, C ): ( P, 17 ) to ( P, 30 ) barr=20 ref=-57
 }
 
urestraint {
dihe group { ( N, CA, C, N ): ( P, 2 ) to ( P, 10 ) }
         group { ( N, CA, C, N ): ( P, 17 ) to ( P, 30 ) } barr=20 ref=-47
     
}

However I got an ERROR MASSAGE as follows.

FreeEnergy: Problem parsing input parameters
FreeEnergy: Error: Invalid AtomID
FreeEnergy: Read Until: ( p, 2 ) to ( p, 10 ) }
        
        group { ( c, n, ca, c ): ( p, 17 ) to ( p, 30 ) } barr=20 ref=-57
 }
 
urestraint {
dihe group { ( n, ca, c, n ): ( p, 2 ) to ( p, 10 ) }
         group { ( n, ca, c, n ): ( p, 17 ) to ( p, 30 ) } barr=20 ref=-47
     
}

FreeEnergy:
FATAL ERROR: FreeEnergy: Fatal Parsing Error

I really appreciate your suggestions.

Thank you in advance,
Achani

Achani Yatawara Ph. D.
Research Associate
Department of Chemistry
Dartmouth College
6128 Burke Laboratory
Hanover, NH 03755

Lab phone: 603-646-9832
Fax: 603 646-3946

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