[gmx-users] Strange solvation error
r.k.badhan at stud.man.ac.uk
Mon Dec 1 11:50:01 CET 2003
Indeed, the dimer is more rectangular in shape.
But then why is it I can solvate it and EM it without the ATP but
when I add the ATP the whole thing doesnt work?
Would it be worth choosing a different box type?
> 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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School of Pharmacy and Pharmacetical Science
The University of Manchester
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