[gmx-users] LINCS Warning with MDRUN - Segmentation Fault
X.Periole at rug.nl
Mon Apr 17 10:53:12 CEST 2006
On Mon, 17 Apr 2006 00:07:29 -0700
"Gaurav Chopra" <gauravchopra at gmail.com> wrote:
> I am getting the following error with mdrun. I have done
>a few things but
> the system complains of 1-4 interactions and gives LINCS
>warning if the
> constraints are not turned off in the mdp file. I also
>changed the fudgeQQ =
> 1.0 (instead of 0.5) in ffoplsaa.itp and then did mdrun
>but I get 1-4
> interaction table size error and then LINCS warning. The
>output of mdrun for
> one of these peptides is as follows. I am working on
>normal mode decoys of
> each peptide and many of the decoys have no problems
>with mdrun but some
> gives this error and Segmentation Fault.
> Please advice.
The lincs warnning are on water molecules isn't it ???
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