[gmx-users] rerun problem

[David]

On Mon, 2003-11-10 at 18:15, Maira d'Alessandro wrote:
> Hi!
> I have still some problems with the rerun. at present the LJ(SR) as well as
> other energies are quite good but some times I have settle error.
> since the trajectory is still written and it worked I cannot understand why this
> happens, can you give me some more tricks?
> 
>  
>         Step           Time         Lambda      Annealing
>          467000      934.00000        0.00000        1.00000
> 
> Wrote pdb files with previous and current coordinates
> 
> t = 934.000 ps: Water molecule starting at atom 5850 can not be settled.
> Check for bad contacts and/or reduce the timestep.Fatal error:
> t = 934.000 ps: Water molecule starting at atom 5850 can not be settled.
> Check for bad contacts and/or reduce the timestep.
> 
If it doesn't crash the calculation then ignore it. Otherwise turn off
shake/settle.


> 
> 
> thanks in advance
> maira D'alessandro
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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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