[gmx-users] coordinate error

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 6 17:17:52 CEST 2004

You are (pdb2gmx is) mixing protein_a and protein_A. I'm not certain that 
will work. Try renaming some of your chains (half of them), if they are 
indeed different. Are they? Otherwise you may need to rearrange the 
molecules, such that you have fewer itp files. If your system consists of 
only 4 different protein molecultetypes you can also write

and so on.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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