[gmx-users] PME problem

[Arvid Soederhaell]

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