[gmx-users] a PME problem

[Yuguang Mu]

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

    system size :  3.950  3.832  4.596 (nm)
    diameter    :  4.742               (nm)
    center      :  2.347  0.648  9.516 (nm)
    box vectors :  3.949  3.832  4.596 (nm)
    box angles  :  90.00  90.00  90.00 (degrees)
    box volume  :  69.55               (nm^3)
    shift       :  1.324  2.812 -6.519 (nm)
new center      :  3.671  3.461  2.997 (nm)
new box vectors :  7.342  7.342  7.342 (nm)
new box angles  :  70.53 109.47  70.53 (degrees)
new box volume  : 304.61               (nm^3)