[gmx-users] a PME problem
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jul 16 03:07:29 CEST 2002
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.
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
More information about the gromacs.org_gmx-users