[gmx-users] PME/Ewald

[Marco Dabramo]

I am trying to use PME with grid  for electrostatics. The
key facts of the simulation are:

1) md
2) Net charge on unit cell (+1)
3) 6520 atoms (including solvent) (2173 water molecules and 1 Na+)
4) I am using PC running Linux (2.4 kernel, RH 7.1)
5) fourierspacing           = 0.12
And I observe:

 PME give the following output:

>
> Fatal error: ci = -2147483648 should be in 0 .. 511 [FILE nsgrid.c,
LINE
214]


This is the same error of the post of Andrew Horsfield at Fri, 19 Oct 2001

Which are the news ?


Thanks


Marco D'Abramo