[gmx-users] PME problem

[Marc A Ceruso]

Hi-
As suggested by David you should solvate and neutralize your system,
but if you continue to get the same error after that, I would try to
increase the vdw cutoff to 1.2nm

----- Original Message -----
From: "Arvid Soederhaell" <arvid at fmp-berlin.de>
To: <gmx-users at gromacs.org>
Sent: Thursday, May 08, 2003 8:29 AM
Subject: [gmx-users] PME problem


> Hi
> I am trying to set up an mdrun of a protein and I run into troubble
> when I swich on the PME. So far the system has a large net charge (-15)
> and i have not yet included any water.
>
> I have got the following error message from mdrun:
>
> Fatal error: ci = -2147483648 should be in 0 .. 1376 [FILE nsgrid.c, LINE
> 210]
>
> (To me, this looks like a problem with dimensions of some vector in the
> program. Maybe i have to change some variable sizes??? But this is
> somewhat strange since the system is not very large, only about 300
> aminoacids.)
>
> As suggested in the manual, I have set the parameters to
>
> coulombtype = PME
> rvdw = 0.9
> rlist = 0.9
> rcoulomb = 0.9
> fourierspacing = 0.12
> pme_order = 4
> ewald_rtol = 1e-5
>
>
> Grateful for help,
>     Arvid Soederhaell
>
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