[gmx-users] Strange solvation error

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 1 11:46:01 CET 2003

On Mon, 2003-12-01 at 10:55, Raj Badhan wrote:
> Dear Anton (and everybody)
> My box size is cubic with 0.7 distance between box and molecule.
> I can do the same simulation using the dimer in a water box 
> without ATP, but when I come to add ATP using the drug-enzyme 
> tutorial, this occurs.
> I am running this on the windows version, if that helps.

your molecule is very elongated apparently. Or maybe your input pdb file
is wrong/unreadable.

> Any advice would be appreciated.
> Many thanks
> 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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