[gmx-users] More solvent errors!!!

David spoel at xray.bmc.uu.se
Mon Dec 1 17:07:00 CET 2003

On Mon, 2003-12-01 at 17:01, Raj Badhan wrote:
> Dear David,
> This may be indeed true (sadly!!!), but then why can I seem to run 
> this when I dont have the ligand (all the way to a full md sim.) but 
> as soon as I add the ligand using the drug-enzyme tutorial the error 
> appears?

could be PBC, check your coordinates. It is definitely in the input
coordinates of the complex. Check them with a text editor, rather than a
pdb viewer or something like that.

> Cheers
> Raj Badhan
> Postgraduate researcher
> School of Pharmacy and Pharmacetical Science
> The University of Manchester
> Manchester, UK.
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David van der Spoel, PhD, Assist. 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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