[gmx-users] a PME problem

[David van der Spoel]

On Mon, 2002-07-15 at 13:20, Yuguang Mu wrote:
> On Tuesday 16 July 2002 02:56, you wrote:
> > On Mon, 2002-07-15 at 12:58, Yuguang Mu wrote:
> > > Dear Gromacs users,
> > > I am simulating a protein system, with 1429 atoms for protein
> > > and   9316 waters 20 Na+ ions.
> > > When I using PME for electrostatics,  after running for a while, it
> > > crashed with following message:
> >
> > Is this a triclinic box (i.e. non rectangular)?
> 
> Yes, It is a  truncated octahedron  box  with the parametrs

This is a known bug that will be fixed in the next release. Try to
center your protein in the box before running.
> 
> 
-- 
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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