[gmx-users] PME problem

Arvid Soederhaell arvid at fmp-berlin.de
Thu May 8 14:30:02 CEST 2003

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 

(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

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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