[gmx-users] PME problem

[David van der Spoel]

On Thu, 2003-05-08 at 14:29, Arvid Soederhaell wrote:
> 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
> 
You only want PME for solvated systems with counterions. Otherwise you
can use a cut-off (which may be infinite for a vacuum system).

> 
> Grateful for help, 
>     Arvid Soederhaell
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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