[gmx-users] Problem with restrained MD

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 3 18:31:05 CET 2001

On Mon, 3 Dec 2001, Ivano Eberini wrote:

>we are trying to perform a MD calculation for basic fatty acid binding protein
>with oleate. We prepared .top and .gro files for this protein with oleic acid
>and performed EM. After this run, when precompiling with grompp for
>position-restrained MD (restrains were applied to system: protein + oleate, by
>file posre.itp), we got a fatal error:
>file "posre.itp" line 25
>Atom index (21) in position_restraint out of bounds (1-20)
you included the posre.itp file for the protein in the oleate molecule

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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