[gmx-users] Position restraints for a part of the protein

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Jul 26 14:20:45 CEST 2006

Dear Gromacs users,

I need to apply a position restrain to some residues of my protein
leaving the others free to move.

I used 'genpr' to generate the 'posre.itp' file as I did many other times
to restrain the entire protein leaving the solvent free.

Once I run 'grompp' I get the following message:

"Fatal error: [ file "1_Cter.top", line 7895 ]:
Atom index (152) in position_restraints out of bounds (1-3)"

where atom 152 is the first atom in the protein that I want to restraint.

Did anybody ever have this problem before/figured out how to solve it?
Thanks a lot,


Pascal Baillod (PhD student) 
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch
CH-1015 Lausanne	

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