[gmx-users] Non-zero charged system

[David van der Spoel]

On Tue, 26 Mar 2002, Tivadar Orban wrote:

>Hi,
>I have submitted to the list a problem earlier about the problem that I have
>encountered on my simulation. Erik answered me and I followed his
>directions.
>I¹ll make a short description of the problem:
>After preparing the system, at energy minimization grompp informed me that
>the system has a non-zero charge (+1). I want to use rculomtype=pme instead
>of cut-off, so I ran genion with 1 Cl ion, I think that it will not give
>born to considerable artifacts.
>After genion I manually modified the .top file by adding #include ³ions.itp²
>and at the end after [System] adding the Cl 1.

Now the first step is to run grompp again, and use that tpr file for your
mdrun. 


>After that mdrun rise the following error:
>
>STEEPEST DESCENTS
>   Tolerance         =         1000
>Fatal error: ci = -2147483648 should be in 0 .. 1679 [FILE nsgrid.c, LINE
>214]

This is very weird. Can you send me the tpr file that caused this? And
also some information on the machine you are running on.

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++