[gmx-users] Problem with restrained MD

[David van der Spoel]

On Mon, 3 Dec 2001, Ivano Eberini wrote:

>Hi,
>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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